MMsINC Database Search


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MMsINC code: MMs02179918

Type: Ionized
Formula: C₁₃H₁₉O₃-

SMILES:

O=C1C2(CCC(C2(C)C)C1CCC(=O)[O-])C

InChI:

InChI=1/C13H20O3/c1-12(2)9-6-7-13(12,3)11(16)8(9)4-5-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/p-1/t8-,9+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1353 kcal/mol

Physical Properties
Molecular Weight: 223.292 g/mol	logS: -2.29981	SlogP: 1.1579	Reactive groups: 0

Topological Properties
Globularity: 0.254178	Sterimol/B1: 2.10336	Sterimol/B2: 2.75894	Sterimol/B3: 5.3764
Sterimol/B4: 5.73448	Sterimol/L: 12.7453

Surface and Volume Properties
Accessible surface: 424.399	Positive charged surface: 266.035	Negative charged surface: 158.364	Volume: 225.25
Hydrophobic surface: 261.151	Hydrophilic surface: 163.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02179917
MDPI-ZINC03846440