MMsINC Database Search


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MMsINC code: MMs00091682

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(NC(=O)C)CC(O)=O

InChI:

InChI=1/C16H17NO4/c1-10(18)17-14(9-16(19)20)12-7-8-15(21-2)13-6-4-3-5-11(12)13/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4285 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.34439	SlogP: 2.5958	Reactive groups: 0

Topological Properties
Globularity: 0.228733	Sterimol/B1: 2.2318	Sterimol/B2: 4.79577	Sterimol/B3: 5.32066
Sterimol/B4: 6.27144	Sterimol/L: 13.5826

Surface and Volume Properties
Accessible surface: 508.143	Positive charged surface: 327.403	Negative charged surface: 172.445	Volume: 271.625
Hydrophobic surface: 384.798	Hydrophilic surface: 123.345

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00091683
ASINEX-ZINC00203452