MMsINC Database Search


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MMsINC code: MMs01432911

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)CNC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C18H18ClNO3/c1-2-17(21)14-6-8-16(9-7-14)23-12-18(22)20-11-13-4-3-5-15(19)10-13/h3-10H,2,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5946 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.62406	SlogP: 3.8943	Reactive groups: 0

Topological Properties
Globularity: 0.0298884	Sterimol/B1: 2.55107	Sterimol/B2: 3.68182	Sterimol/B3: 4.67298
Sterimol/B4: 6.46247	Sterimol/L: 19.1921

Surface and Volume Properties
Accessible surface: 614.205	Positive charged surface: 338.272	Negative charged surface: 275.933	Volume: 313
Hydrophobic surface: 497.364	Hydrophilic surface: 116.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.