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MMsINC code: MMs01251454

Type: Neutral
Formula: C₁₄H₁₁O₃-

SMILES:

O(C)c1cc2c(cc(cc2)\C=C\C(=O)[O-])cc1

InChI:

InChI=1/C14H12O3/c1-17-13-6-5-11-8-10(3-7-14(15)16)2-4-12(11)9-13/h2-9H,1H3,(H,15,16)/p-1/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3302 kcal/mol

Physical Properties
Molecular Weight: 227.239 g/mol	logS: -4.04881	SlogP: 1.6115	Reactive groups: 0

Topological Properties
Globularity: 0.0104214	Sterimol/B1: 2.4179	Sterimol/B2: 2.43859	Sterimol/B3: 3.95719
Sterimol/B4: 4.38161	Sterimol/L: 16.3996

Surface and Volume Properties
Accessible surface: 443.56	Positive charged surface: 241.384	Negative charged surface: 193.546	Volume: 219.5
Hydrophobic surface: 323.948	Hydrophilic surface: 119.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01251455
ENAMINE-ZINC02504983