MMsINC Database Search


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MMsINC code: MMs00681514

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1ccc(OCC(=O)n2cc(c3c2cccc3)C(OC)=O)cc1C

InChI:

InChI=1/C19H16ClNO4/c1-12-9-13(7-8-16(12)20)25-11-18(22)21-10-15(19(23)24-2)14-5-3-4-6-17(14)21/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8957 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -5.07731	SlogP: 4.10892	Reactive groups: 0

Topological Properties
Globularity: 0.0060847	Sterimol/B1: 2.37818	Sterimol/B2: 2.51188	Sterimol/B3: 5.24523
Sterimol/B4: 7.42951	Sterimol/L: 16.9176

Surface and Volume Properties
Accessible surface: 606.401	Positive charged surface: 325.869	Negative charged surface: 275.229	Volume: 325.625
Hydrophobic surface: 517.96	Hydrophilic surface: 88.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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.