MMsINC Database Search


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MMsINC code: MMs03538735

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

Oc1ccc(cc1)\C=C\C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H/b11-5+,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8716 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -3.74543	SlogP: 3.3935	Reactive groups: 1

Topological Properties
Globularity: 0.00172408	Sterimol/B1: 2.11692	Sterimol/B2: 2.29377	Sterimol/B3: 3.05822
Sterimol/B4: 5.34682	Sterimol/L: 18.1279

Surface and Volume Properties
Accessible surface: 531.548	Positive charged surface: 271.701	Negative charged surface: 259.847	Volume: 263.625
Hydrophobic surface: 393.836	Hydrophilic surface: 137.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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.