MMsINC Database Search


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MMsINC code: MMs02219922

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

Oc1ccccc1\C=C\C(=O)\C=C\c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6204 kcal/mol

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

Topological Properties
Globularity: 0.00173725	Sterimol/B1: 2.10045	Sterimol/B2: 2.24861	Sterimol/B3: 2.56369
Sterimol/B4: 5.90945	Sterimol/L: 17.094

Surface and Volume Properties
Accessible surface: 525.901	Positive charged surface: 269.14	Negative charged surface: 256.761	Volume: 264.875
Hydrophobic surface: 401.793	Hydrophilic surface: 124.108

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.