MMsINC Database Search


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MMsINC code: MMs02413416

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(O)(c1ccccc1C(=O)NC)c1ccccc1

InChI:

InChI=1/C21H18ClNO2/c1-23-20(24)18-9-5-6-10-19(18)21(25,15-7-3-2-4-8-15)16-11-13-17(22)14-12-16/h2-14,25H,1H3,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.5 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -5.57212	SlogP: 4.2953	Reactive groups: 0

Topological Properties
Globularity: 0.256138	Sterimol/B1: 2.94759	Sterimol/B2: 5.87505	Sterimol/B3: 6.1858
Sterimol/B4: 6.53313	Sterimol/L: 14.3932

Surface and Volume Properties
Accessible surface: 566.28	Positive charged surface: 319.571	Negative charged surface: 246.71	Volume: 330.125
Hydrophobic surface: 528.632	Hydrophilic surface: 37.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.