MMsINC Database Search


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MMsINC code: MMs02454327

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

O=C1CCC2(C(CC(CC2)CC(=O)[O-])=C1)C

InChI:

InChI=1/C13H18O3/c1-13-4-2-9(7-12(15)16)6-10(13)8-11(14)3-5-13/h8-9H,2-7H2,1H3,(H,15,16)/p-1/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1835 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -2.84417	SlogP: 1.2221	Reactive groups: 1

Topological Properties
Globularity: 0.152029	Sterimol/B1: 2.12196	Sterimol/B2: 2.79969	Sterimol/B3: 4.79443
Sterimol/B4: 5.93538	Sterimol/L: 12.8763

Surface and Volume Properties
Accessible surface: 416.578	Positive charged surface: 257.54	Negative charged surface: 159.038	Volume: 219.875
Hydrophobic surface: 264.89	Hydrophilic surface: 151.688

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:

MMs02454326
NCID-ZINC05352453