MMsINC Database Search


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MMsINC code: MMs00114718

Type: Neutral
Formula: C₁₅H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C15H18ClNO3/c1-2-20-15(19)11-6-8-17(9-7-11)14(18)12-4-3-5-13(16)10-12/h3-5,10-11H,2,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7191 kcal/mol

Physical Properties
Molecular Weight: 295.766 g/mol	logS: -3.20355	SlogP: 2.7553	Reactive groups: 0

Topological Properties
Globularity: 0.0847451	Sterimol/B1: 2.87864	Sterimol/B2: 3.60326	Sterimol/B3: 4.30129
Sterimol/B4: 6.8063	Sterimol/L: 15.2208

Surface and Volume Properties
Accessible surface: 538.118	Positive charged surface: 323.967	Negative charged surface: 214.151	Volume: 274.375
Hydrophobic surface: 448.103	Hydrophilic surface: 90.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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.