MMsINC Database Search


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MMsINC code: MMs02993013

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C21H18ClNO2/c22-18-10-6-16(7-11-18)14-15-23-21(24)17-8-12-20(13-9-17)25-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4259 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -5.87738	SlogP: 5.10477	Reactive groups: 0

Topological Properties
Globularity: 0.0351604	Sterimol/B1: 2.48642	Sterimol/B2: 3.69346	Sterimol/B3: 3.83712
Sterimol/B4: 5.55472	Sterimol/L: 21.8552

Surface and Volume Properties
Accessible surface: 632.838	Positive charged surface: 324.497	Negative charged surface: 308.341	Volume: 339
Hydrophobic surface: 589.58	Hydrophilic surface: 43.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.