MMsINC Database Search


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MMsINC code: MMs01590995

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C)c1cc(ccc1)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C16H14O3/c1-19-15-4-2-3-12(11-15)5-10-16(18)13-6-8-14(17)9-7-13/h2-11,17H,1H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1995 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.65194	SlogP: 3.2969	Reactive groups: 1

Topological Properties
Globularity: 0.00354441	Sterimol/B1: 2.36112	Sterimol/B2: 2.3875	Sterimol/B3: 4.13998
Sterimol/B4: 4.41611	Sterimol/L: 17.5508

Surface and Volume Properties
Accessible surface: 506.903	Positive charged surface: 292.644	Negative charged surface: 214.259	Volume: 251.125
Hydrophobic surface: 409.818	Hydrophilic surface: 97.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.