MMsINC Database Search


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MMsINC code: MMs01076735

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1cc(ccc1)C(=O)N1CCCCC1CC

InChI:

InChI=1/C14H18ClNO/c1-2-13-8-3-4-9-16(13)14(17)11-6-5-7-12(15)10-11/h5-7,10,13H,2-4,8-9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6283 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -3.44244	SlogP: 3.7447	Reactive groups: 0

Topological Properties
Globularity: 0.108211	Sterimol/B1: 2.55333	Sterimol/B2: 3.48032	Sterimol/B3: 3.67171
Sterimol/B4: 6.66376	Sterimol/L: 12.8769

Surface and Volume Properties
Accessible surface: 463.74	Positive charged surface: 278.681	Negative charged surface: 185.059	Volume: 245.5
Hydrophobic surface: 421.58	Hydrophilic surface: 42.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.