MMsINC Database Search


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MMsINC code: MMs03341195

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H15ClN2O2/c19-11-5-3-4-10(8-11)16-17-13(9-15(21-16)18(22)23)12-6-1-2-7-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1143 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.2501	SlogP: 3.60507	Reactive groups: 0

Topological Properties
Globularity: 0.120126	Sterimol/B1: 2.48329	Sterimol/B2: 4.69922	Sterimol/B3: 5.44802
Sterimol/B4: 5.4561	Sterimol/L: 15.0133

Surface and Volume Properties
Accessible surface: 534.872	Positive charged surface: 262.265	Negative charged surface: 267.015	Volume: 290.625
Hydrophobic surface: 410.072	Hydrophilic surface: 124.8

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.