MMsINC Database Search


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MMsINC code: MMs02097610

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1CC(=Cc2c1cccc2)C(OCc1ccccc1)=O

InChI:

InChI=1/C17H14O3/c18-17(20-11-13-6-2-1-3-7-13)15-10-14-8-4-5-9-16(14)19-12-15/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7439 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.24914	SlogP: 3.4722	Reactive groups: 0

Topological Properties
Globularity: 0.0465219	Sterimol/B1: 3.19479	Sterimol/B2: 3.583	Sterimol/B3: 3.80984
Sterimol/B4: 5.34075	Sterimol/L: 16.607

Surface and Volume Properties
Accessible surface: 518.766	Positive charged surface: 301.139	Negative charged surface: 217.626	Volume: 260.75
Hydrophobic surface: 453.881	Hydrophilic surface: 64.885

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.