MMsINC Database Search


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MMsINC code: MMs00698541

Type: Neutral
Formula: C₂₁H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1COc1cc(cc2OC(=O)C3=C(c12)CCCC3)C

InChI:

InChI=1/C21H18Cl2O3/c1-12-8-18(25-11-13-6-7-14(22)10-17(13)23)20-15-4-2-3-5-16(15)21(24)26-19(20)9-12/h6-10H,2-5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4289 kcal/mol

Physical Properties
Molecular Weight: 389.278 g/mol	logS: -7.80753	SlogP: 6.39382	Reactive groups: 0

Topological Properties
Globularity: 0.0262478	Sterimol/B1: 1.969	Sterimol/B2: 2.94143	Sterimol/B3: 2.97073
Sterimol/B4: 11.0839	Sterimol/L: 15.6761

Surface and Volume Properties
Accessible surface: 595.693	Positive charged surface: 296.021	Negative charged surface: 299.672	Volume: 345.625
Hydrophobic surface: 533.918	Hydrophilic surface: 61.775

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.