MMsINC Database Search


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MMsINC code: MMs01472940

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1ccccc1CNC(=O)COc1cc2CCCc2cc1

InChI:

InChI=1/C18H18ClNO2/c19-17-7-2-1-4-15(17)11-20-18(21)12-22-16-9-8-13-5-3-6-14(13)10-16/h1-2,4,7-10H,3,5-6,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9025 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -5.47104	SlogP: 3.79024	Reactive groups: 0

Topological Properties
Globularity: 0.0339298	Sterimol/B1: 2.42522	Sterimol/B2: 3.73962	Sterimol/B3: 4.44549
Sterimol/B4: 5.95941	Sterimol/L: 19.0248

Surface and Volume Properties
Accessible surface: 587.96	Positive charged surface: 341.773	Negative charged surface: 246.187	Volume: 302.75
Hydrophobic surface: 527.727	Hydrophilic surface: 60.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.