MMsINC Database Search


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MMsINC code: MMs01222761

Type: Neutral
Formula: C₁₅H₁₈ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NC1CCCCC1

InChI:

InChI=1/C15H18ClNO/c16-14-9-5-4-6-12(14)10-11-15(18)17-13-7-2-1-3-8-13/h4-6,9-11,13H,1-3,7-8H2,(H,17,18)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4906 kcal/mol

Physical Properties
Molecular Weight: 263.768 g/mol	logS: -4.24226	SlogP: 3.8021	Reactive groups: 0

Topological Properties
Globularity: 0.0361772	Sterimol/B1: 2.50658	Sterimol/B2: 2.82163	Sterimol/B3: 3.61245
Sterimol/B4: 6.32528	Sterimol/L: 16.6402

Surface and Volume Properties
Accessible surface: 508.666	Positive charged surface: 292.904	Negative charged surface: 215.763	Volume: 261.125
Hydrophobic surface: 465.365	Hydrophilic surface: 43.301

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.