MMsINC Database Search


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MMsINC code: MMs00870953

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CCN1Cc2c(OC1)c(c1OC(=O)C=C(c1c2)CC)C

InChI:

InChI=1/C22H22ClNO3/c1-3-16-11-20(25)27-22-14(2)21-17(10-19(16)22)12-24(13-26-21)9-8-15-4-6-18(23)7-5-15/h4-7,10-11H,3,8-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3484 kcal/mol

Physical Properties
Molecular Weight: 383.875 g/mol	logS: -6.11692	SlogP: 5.02179	Reactive groups: 0

Topological Properties
Globularity: 0.0352414	Sterimol/B1: 2.54957	Sterimol/B2: 2.81912	Sterimol/B3: 3.85274
Sterimol/B4: 8.71031	Sterimol/L: 19.9644

Surface and Volume Properties
Accessible surface: 652.263	Positive charged surface: 380.988	Negative charged surface: 271.275	Volume: 363.5
Hydrophobic surface: 546.829	Hydrophilic surface: 105.434

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.