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MMsINC code: MMs01526986

Type: Neutral
Formula: C₂₀H₁₄NO₃-

SMILES:

Oc1ccc(cc1)\C=C/1\CCc2c\1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C20H15NO3/c22-14-8-5-12(6-9-14)11-13-7-10-16-18(20(23)24)15-3-1-2-4-17(15)21-19(13)16/h1-6,8-9,11,22H,7,10H2,(H,23,24)/p-1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0593 kcal/mol

Physical Properties
Molecular Weight: 316.336 g/mol	logS: -4.3169	SlogP: 2.79067	Reactive groups: 0

Topological Properties
Globularity: 0.0455164	Sterimol/B1: 3.3571	Sterimol/B2: 3.60959	Sterimol/B3: 3.61038
Sterimol/B4: 6.40013	Sterimol/L: 17.0561

Surface and Volume Properties
Accessible surface: 550.046	Positive charged surface: 289.193	Negative charged surface: 255.167	Volume: 298.375
Hydrophobic surface: 406.196	Hydrophilic surface: 143.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01526987
ENAMINE-ZINC03885079