MMsINC Database Search


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MMsINC code: MMs02271193

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1CC(OC(=O)C)=C(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H14O3/c1-12(18)20-16-11-19-15-10-6-5-9-14(15)17(16)13-7-3-2-4-8-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0438 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.23052	SlogP: 3.21879	Reactive groups: 0

Topological Properties
Globularity: 0.123964	Sterimol/B1: 2.47182	Sterimol/B2: 3.28909	Sterimol/B3: 3.97693
Sterimol/B4: 8.16283	Sterimol/L: 12.744

Surface and Volume Properties
Accessible surface: 493.547	Positive charged surface: 291.72	Negative charged surface: 201.827	Volume: 260.125
Hydrophobic surface: 440.218	Hydrophilic surface: 53.329

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.