MMsINC Database Search


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MMsINC code: MMs02288135

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

Oc1c2c(cccc2)c(O)cc1CNc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H17NO4/c1-24-19(23)12-6-8-14(9-7-12)20-11-13-10-17(21)15-4-2-3-5-16(15)18(13)22/h2-10,20-22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.89 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.48495	SlogP: 3.9161	Reactive groups: 0

Topological Properties
Globularity: 0.0454836	Sterimol/B1: 2.52947	Sterimol/B2: 4.22519	Sterimol/B3: 4.62627
Sterimol/B4: 4.81585	Sterimol/L: 19.2806

Surface and Volume Properties
Accessible surface: 579.403	Positive charged surface: 363.693	Negative charged surface: 204.505	Volume: 306.625
Hydrophobic surface: 442.865	Hydrophilic surface: 136.538

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.