MMsINC Database Search


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MMsINC code: MMs02334475

Type: Ionized
Formula: C₁₂H₁₁O₃-

SMILES:

O=C1c2c(CC(C(=O)[O-])C1C)cccc2

InChI:

InChI=1/C12H12O3/c1-7-10(12(14)15)6-8-4-2-3-5-9(8)11(7)13/h2-5,7,10H,6H2,1H3,(H,14,15)/p-1/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1939 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -1.97012	SlogP: 0.42757	Reactive groups: 0

Topological Properties
Globularity: 0.123416	Sterimol/B1: 2.24049	Sterimol/B2: 3.33653	Sterimol/B3: 4.36861
Sterimol/B4: 5.25059	Sterimol/L: 11.4981

Surface and Volume Properties
Accessible surface: 381.306	Positive charged surface: 196.759	Negative charged surface: 184.546	Volume: 191.125
Hydrophobic surface: 254.001	Hydrophilic surface: 127.305

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

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:

MMs02334474
NCID-ZINC01706050