MMsINC Database Search


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MMsINC code: MMs02101976

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)COc1cc2n3c(C=CC=C3)c(c2cc1)C(OCC)=O

InChI:

InChI=1/C22H18ClNO3/c1-2-26-22(25)21-18-10-9-17(27-14-15-6-5-7-16(23)12-15)13-20(18)24-11-4-3-8-19(21)24/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7285 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -5.88401	SlogP: 5.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0469374	Sterimol/B1: 2.20841	Sterimol/B2: 3.9185	Sterimol/B3: 4.76347
Sterimol/B4: 9.88776	Sterimol/L: 18.3341

Surface and Volume Properties
Accessible surface: 665.066	Positive charged surface: 326.348	Negative charged surface: 332.966	Volume: 355.25
Hydrophobic surface: 599.42	Hydrophilic surface: 65.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.