MMsINC Database Search


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MMsINC code: MMs02564153

Type: Neutral
Formula: C₂₁H₁₈Cl₂O₃

SMILES:

Clc1cccc(Cl)c1COc1ccc2c(OC(=O)C3=C2CCCC3)c1C

InChI:

InChI=1/C21H18Cl2O3/c1-12-19(25-11-16-17(22)7-4-8-18(16)23)10-9-14-13-5-2-3-6-15(13)21(24)26-20(12)14/h4,7-10H,2-3,5-6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9503 kcal/mol

Physical Properties
Molecular Weight: 389.278 g/mol	logS: -7.49408	SlogP: 6.39382	Reactive groups: 0

Topological Properties
Globularity: 0.0461319	Sterimol/B1: 2.25642	Sterimol/B2: 4.69534	Sterimol/B3: 4.79576
Sterimol/B4: 6.67283	Sterimol/L: 18.3734

Surface and Volume Properties
Accessible surface: 613.226	Positive charged surface: 320.883	Negative charged surface: 292.342	Volume: 347.625
Hydrophobic surface: 556.228	Hydrophilic surface: 56.998

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.