MMsINC Database Search


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MMsINC code: MMs02240163

Type: Ionized
Formula: C₁₄H₁₃O₃-

SMILES:

O(C(C(=O)[O-])C)c1c2c(ccc1C)cccc2

InChI:

InChI=1/C14H14O3/c1-9-7-8-11-5-3-4-6-12(11)13(9)17-10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4174 kcal/mol

Physical Properties
Molecular Weight: 229.255 g/mol	logS: -4.05711	SlogP: 1.66542	Reactive groups: 0

Topological Properties
Globularity: 0.0739964	Sterimol/B1: 2.33583	Sterimol/B2: 2.81265	Sterimol/B3: 3.43455
Sterimol/B4: 6.75612	Sterimol/L: 12.3227

Surface and Volume Properties
Accessible surface: 426.587	Positive charged surface: 220.217	Negative charged surface: 197.552	Volume: 226.25
Hydrophobic surface: 330.211	Hydrophilic surface: 96.376

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

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:

MMs02240162
NCID-ZINC01583285