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BACHEM-ZINC02556456

MMsINC code: MMs00483679

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)C(O)=O

InChI:

InChI=1/C19H17NO6/c21-17(22)9-16(18(23)24)20-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4609 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -3.96624	SlogP: 2.453	Reactive groups: 0

Topological Properties
Globularity: 0.086583	Sterimol/B1: 3.49861	Sterimol/B2: 3.93288	Sterimol/B3: 4.72883
Sterimol/B4: 7.91077	Sterimol/L: 16.045

Surface and Volume Properties
Accessible surface: 605.776	Positive charged surface: 336.832	Negative charged surface: 259.211	Volume: 320.875
Hydrophobic surface: 386.047	Hydrophilic surface: 219.729

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00483680
BACHEM-ZINC02556456