MMsINC Database Search


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MMsINC code: MMs00635762

Type: Neutral
Formula: C₁₄H₁₈ClNO₂

SMILES:

Clc1c(cc(OC(=O)N2CCCCC2)cc1C)C

InChI:

InChI=1/C14H18ClNO2/c1-10-8-12(9-11(2)13(10)15)18-14(17)16-6-4-3-5-7-16/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5551 kcal/mol

Physical Properties
Molecular Weight: 267.756 g/mol	logS: -3.27565	SlogP: 3.94154	Reactive groups: 0

Topological Properties
Globularity: 0.0735963	Sterimol/B1: 2.28409	Sterimol/B2: 3.19836	Sterimol/B3: 3.64293
Sterimol/B4: 7.28549	Sterimol/L: 14.9666

Surface and Volume Properties
Accessible surface: 501.028	Positive charged surface: 329.723	Negative charged surface: 171.305	Volume: 258.5
Hydrophobic surface: 475.021	Hydrophilic surface: 26.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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.