MMsINC Database Search


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MMsINC code: MMs00073751

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(OCC(=O)Nc2cc(cc(c2)C)C)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-11-6-12(2)8-14(7-11)18-16(19)10-20-15-5-3-4-13(17)9-15/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1554 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -5.11382	SlogP: 3.97434	Reactive groups: 0

Topological Properties
Globularity: 0.0204016	Sterimol/B1: 2.27107	Sterimol/B2: 2.61089	Sterimol/B3: 3.74799
Sterimol/B4: 6.70046	Sterimol/L: 16.9258

Surface and Volume Properties
Accessible surface: 549.881	Positive charged surface: 296.434	Negative charged surface: 253.447	Volume: 275.625
Hydrophobic surface: 495.772	Hydrophilic surface: 54.109

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.