MMsINC Database Search


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MMsINC code: MMs01256000

Type: Neutral
Formula: C₂₃H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CCNC(=O)COc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C23H22ClNO3/c24-20-8-6-18(7-9-20)14-15-25-23(26)17-28-22-12-10-21(11-13-22)27-16-19-4-2-1-3-5-19/h1-13H,14-17H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6648 kcal/mol

Physical Properties
Molecular Weight: 395.886 g/mol	logS: -5.98977	SlogP: 4.92307	Reactive groups: 0

Topological Properties
Globularity: 0.0253552	Sterimol/B1: 2.61235	Sterimol/B2: 3.61915	Sterimol/B3: 3.61948
Sterimol/B4: 5.48187	Sterimol/L: 26.0988

Surface and Volume Properties
Accessible surface: 733.843	Positive charged surface: 397.428	Negative charged surface: 336.415	Volume: 384.375
Hydrophobic surface: 662.066	Hydrophilic surface: 71.777

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.