MMsINC Database Search


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MMsINC code: MMs02361330

Type: Ionized
Formula: C₁₄H₁₇O₃-

SMILES:

OC1CCC(CC1)c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C14H18O3/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16)17/h1-4,12-13,15H,5-9H2,(H,16,17)/p-1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9114 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -2.65262	SlogP: 0.99747	Reactive groups: 0

Topological Properties
Globularity: 0.114343	Sterimol/B1: 2.63874	Sterimol/B2: 3.49768	Sterimol/B3: 4.01043
Sterimol/B4: 5.05573	Sterimol/L: 13.7203

Surface and Volume Properties
Accessible surface: 447.18	Positive charged surface: 277.288	Negative charged surface: 169.892	Volume: 234.875
Hydrophobic surface: 323.674	Hydrophilic surface: 123.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02361329
NCID-ZINC01747998