MMsINC Database Search


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MMsINC code: MMs02663179

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)c1cc(O)ccc1

InChI:

InChI=1/C17H12O3/c18-13-7-4-8-14(11-13)20-17(19)16-10-3-6-12-5-1-2-9-15(12)16/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4682 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -5.01487	SlogP: 3.7646	Reactive groups: 0

Topological Properties
Globularity: 0.0598161	Sterimol/B1: 3.07903	Sterimol/B2: 3.30583	Sterimol/B3: 4.01862
Sterimol/B4: 6.92698	Sterimol/L: 14.6827

Surface and Volume Properties
Accessible surface: 502.098	Positive charged surface: 262.026	Negative charged surface: 229.001	Volume: 253.25
Hydrophobic surface: 427.817	Hydrophilic surface: 74.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.