MMsINC Database Search


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MMsINC code: MMs02091391

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1cc(ccc1)C=1C(Oc2c(ccc(OC)c2)C=1C)=O

InChI:

InChI=1/C17H13ClO3/c1-10-14-7-6-13(20-2)9-15(14)21-17(19)16(10)11-4-3-5-12(18)8-11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8684 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -5.66356	SlogP: 4.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0454067	Sterimol/B1: 2.29629	Sterimol/B2: 2.56596	Sterimol/B3: 4.55657
Sterimol/B4: 6.1213	Sterimol/L: 16.4576

Surface and Volume Properties
Accessible surface: 508.271	Positive charged surface: 265.78	Negative charged surface: 242.49	Volume: 272.375
Hydrophobic surface: 443.409	Hydrophilic surface: 64.862

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.