MMsINC Database Search


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MMsINC code: MMs03951080

Type: Ionized
Formula: C₁₄H₁₁O₃-

SMILES:

O(C)c1ccc2c(cccc2)c1\C=C\C(=O)[O-]

InChI:

InChI=1/C14H12O3/c1-17-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14(15)16/h2-9H,1H3,(H,15,16)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5294 kcal/mol

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

Topological Properties
Globularity: 0.0571848	Sterimol/B1: 2.87896	Sterimol/B2: 2.90808	Sterimol/B3: 3.20796
Sterimol/B4: 8.18019	Sterimol/L: 12.3398

Surface and Volume Properties
Accessible surface: 446.206	Positive charged surface: 254.208	Negative charged surface: 182.103	Volume: 221.5
Hydrophobic surface: 338.935	Hydrophilic surface: 107.271

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

search links for this molecule:

Parent related molecule:

MMs03951079
VITASM-ZINC02504985