MMsINC Database Search


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MMsINC code: MMs02865821

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

Oc1ccc(cc1)CC(CC)C(=O)[O-]

InChI:

InChI=1/C11H14O3/c1-2-9(11(13)14)7-8-3-5-10(12)6-4-8/h3-6,9,12H,2,7H2,1H3,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5826 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -1.91316	SlogP: 0.71077	Reactive groups: 0

Topological Properties
Globularity: 0.0828785	Sterimol/B1: 2.82656	Sterimol/B2: 3.1144	Sterimol/B3: 3.88691
Sterimol/B4: 5.64354	Sterimol/L: 12.6977

Surface and Volume Properties
Accessible surface: 397.087	Positive charged surface: 223.508	Negative charged surface: 173.578	Volume: 192.375
Hydrophobic surface: 258.761	Hydrophilic surface: 138.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02865820
PUBCHEM-ZINC02048512