MMsINC Database Search


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MMsINC code: MMs01472706

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2cc(OCc3ccccc3C)ccc2C=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4779 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.0632	SlogP: 3.77262	Reactive groups: 0

Topological Properties
Globularity: 0.00596543	Sterimol/B1: 1.969	Sterimol/B2: 2.37708	Sterimol/B3: 2.51227
Sterimol/B4: 6.80729	Sterimol/L: 16.1914

Surface and Volume Properties
Accessible surface: 495.534	Positive charged surface: 264.127	Negative charged surface: 231.407	Volume: 258.875
Hydrophobic surface: 426.966	Hydrophilic surface: 68.568

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.