MMsINC Database Search


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MMsINC code: MMs01394935

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C18H18ClNO3/c1-2-17(21)14-5-9-16(10-6-14)23-12-18(22)20-11-13-3-7-15(19)8-4-13/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)=67.0429 kcal/mol

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

Topological Properties
Globularity: 0.02736	Sterimol/B1: 3.31164	Sterimol/B2: 3.61714	Sterimol/B3: 3.61989
Sterimol/B4: 6.47824	Sterimol/L: 20.219

Surface and Volume Properties
Accessible surface: 619.51	Positive charged surface: 340.779	Negative charged surface: 278.731	Volume: 314.875
Hydrophobic surface: 501.708	Hydrophilic surface: 117.802

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.