MMsINC Database Search


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MMsINC code: MMs02869654

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)CCCC)C(OCC)=O

InChI:

InChI=1/C14H18ClNO3/c1-3-5-6-13(17)16-12-9-10(7-8-11(12)15)14(18)19-4-2/h7-9H,3-6H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3003 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -4.26977	SlogP: 3.6454	Reactive groups: 0

Topological Properties
Globularity: 0.0202165	Sterimol/B1: 2.28003	Sterimol/B2: 2.53161	Sterimol/B3: 3.22672
Sterimol/B4: 8.43221	Sterimol/L: 17.3135

Surface and Volume Properties
Accessible surface: 556.266	Positive charged surface: 347.572	Negative charged surface: 208.693	Volume: 270.125
Hydrophobic surface: 433.051	Hydrophilic surface: 123.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.