MMsINC Database Search


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MMsINC code: MMs02133863

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C20H18ClNO2/c1-3-24-20(23)18-13-19(15-9-11-16(21)12-10-15)22(14(18)2)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0192 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.69777	SlogP: 5.28282	Reactive groups: 0

Topological Properties
Globularity: 0.0525269	Sterimol/B1: 3.22065	Sterimol/B2: 3.68967	Sterimol/B3: 5.8531
Sterimol/B4: 6.1312	Sterimol/L: 15.6781

Surface and Volume Properties
Accessible surface: 592.437	Positive charged surface: 324.647	Negative charged surface: 267.79	Volume: 328
Hydrophobic surface: 527.448	Hydrophilic surface: 64.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.