MMsINC Database Search


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MMsINC code: MMs00586731

Type: Neutral
Formula: C₁₈H₁₄Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1COc1cc2OC(=O)C=C(c2cc1)CC

InChI:

InChI=1/C18H14Cl2O3/c1-2-11-7-18(21)23-17-9-14(5-6-15(11)17)22-10-12-3-4-13(19)8-16(12)20/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7406 kcal/mol

Physical Properties
Molecular Weight: 349.213 g/mol	logS: -6.90348	SlogP: 5.5512	Reactive groups: 0

Topological Properties
Globularity: 0.0162166	Sterimol/B1: 2.11814	Sterimol/B2: 3.22192	Sterimol/B3: 3.48559
Sterimol/B4: 7.14172	Sterimol/L: 17.5113

Surface and Volume Properties
Accessible surface: 573.775	Positive charged surface: 257.114	Negative charged surface: 316.661	Volume: 307.125
Hydrophobic surface: 477.904	Hydrophilic surface: 95.871

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.