MMsINC Database Search


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MMsINC code: MMs02190097

Type: Neutral
Formula: C₁₅H₁₈ClNO

SMILES:

Clc1ccc(cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C15H18ClNO/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.284 kcal/mol

Physical Properties
Molecular Weight: 263.768 g/mol	logS: -4.23265	SlogP: 3.9603	Reactive groups: 0

Topological Properties
Globularity: 0.0511672	Sterimol/B1: 2.51574	Sterimol/B2: 3.11844	Sterimol/B3: 3.73151
Sterimol/B4: 5.16332	Sterimol/L: 17.7341

Surface and Volume Properties
Accessible surface: 514.119	Positive charged surface: 303.077	Negative charged surface: 211.043	Volume: 261.625
Hydrophobic surface: 461.32	Hydrophilic surface: 52.799

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