MMsINC Database Search


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MMsINC code: MMs02900756

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cccc(Cl)c1COc1cc(ccc1OC)C=O

InChI:

InChI=1/C15H12Cl2O3/c1-19-14-6-5-10(8-18)7-15(14)20-9-11-12(16)3-2-4-13(11)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6676 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -4.72823	SlogP: 4.6599	Reactive groups: 1

Topological Properties
Globularity: 0.0918334	Sterimol/B1: 2.45511	Sterimol/B2: 4.7432	Sterimol/B3: 4.74799
Sterimol/B4: 8.62182	Sterimol/L: 14.0707

Surface and Volume Properties
Accessible surface: 526.552	Positive charged surface: 270.043	Negative charged surface: 256.51	Volume: 269.875
Hydrophobic surface: 448.889	Hydrophilic surface: 77.663

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.