MMsINC Database Search


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MMsINC code: MMs02656326

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

Oc1ccc(cc1)\C=C(/C(OC)=O)\c1ccccc1

InChI:

InChI=1/C16H14O3/c1-19-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(17)10-8-12/h2-11,17H,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1377 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.68797	SlogP: 3.1058	Reactive groups: 0

Topological Properties
Globularity: 0.106985	Sterimol/B1: 3.10811	Sterimol/B2: 3.46562	Sterimol/B3: 3.94689
Sterimol/B4: 6.80699	Sterimol/L: 14.0563

Surface and Volume Properties
Accessible surface: 482.171	Positive charged surface: 313.436	Negative charged surface: 168.735	Volume: 249.625
Hydrophobic surface: 393.283	Hydrophilic surface: 88.888

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.