MMsINC Database Search


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MMsINC code: MMs00288393

Type: Neutral
Formula: C₁₉H₁₄Cl₂O₃

SMILES:

Clc1cc2C3=C(CCC3)C(Oc2cc1OCc1ccc(Cl)cc1)=O

InChI:

InChI=1/C19H14Cl2O3/c20-12-6-4-11(5-7-12)10-23-18-9-17-15(8-16(18)21)13-2-1-3-14(13)19(22)24-17/h4-9H,1-3,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2579 kcal/mol

Physical Properties
Molecular Weight: 361.224 g/mol	logS: -6.81839	SlogP: 5.6953	Reactive groups: 0

Topological Properties
Globularity: 0.0396187	Sterimol/B1: 2.42264	Sterimol/B2: 4.747	Sterimol/B3: 4.82808
Sterimol/B4: 5.49965	Sterimol/L: 18.9602

Surface and Volume Properties
Accessible surface: 586.268	Positive charged surface: 278.753	Negative charged surface: 307.515	Volume: 312.875
Hydrophobic surface: 521.47	Hydrophilic surface: 64.798

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.