MMsINC Database Search


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MMsINC code: MMs00587976

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1C=C(C(=O)c2c1cc(OCC)cc2)c1ccccc1

InChI:

InChI=1/C17H14O3/c1-2-19-13-8-9-14-16(10-13)20-11-15(17(14)18)12-6-4-3-5-7-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2077 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.63687	SlogP: 3.7015	Reactive groups: 1

Topological Properties
Globularity: 0.0211362	Sterimol/B1: 2.73375	Sterimol/B2: 2.84565	Sterimol/B3: 3.64186
Sterimol/B4: 3.99582	Sterimol/L: 17.6821

Surface and Volume Properties
Accessible surface: 511.453	Positive charged surface: 292.283	Negative charged surface: 219.17	Volume: 259.125
Hydrophobic surface: 451.044	Hydrophilic surface: 60.409

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.