MMsINC Database Search


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MMsINC code: MMs00097132

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

o1cccc1C(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C17H12O3/c18-17(16-7-4-12-19-16)20-15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5768 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -5.67689	SlogP: 4.1658	Reactive groups: 0

Topological Properties
Globularity: 0.0237477	Sterimol/B1: 3.18476	Sterimol/B2: 3.21796	Sterimol/B3: 3.57734
Sterimol/B4: 4.20863	Sterimol/L: 17.7133

Surface and Volume Properties
Accessible surface: 511.228	Positive charged surface: 232.535	Negative charged surface: 267.865	Volume: 255.625
Hydrophobic surface: 461.699	Hydrophilic surface: 49.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.