MMsINC Database Search


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MMsINC code: MMs02455687

Type: Ionized
Formula: C₁₄H₁₉O₃-

SMILES:

O=C1C=C2CC(CCC2(CC1C(=O)[O-])C)(C)C

InChI:

InChI=1/C14H20O3/c1-13(2)4-5-14(3)8-10(12(16)17)11(15)6-9(14)7-13/h6,10H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.801 kcal/mol

Physical Properties
Molecular Weight: 235.303 g/mol	logS: -4.30614	SlogP: 1.4681	Reactive groups: 1

Topological Properties
Globularity: 0.212251	Sterimol/B1: 3.00463	Sterimol/B2: 4.14555	Sterimol/B3: 4.15547
Sterimol/B4: 4.36074	Sterimol/L: 13.0541

Surface and Volume Properties
Accessible surface: 429.985	Positive charged surface: 258.114	Negative charged surface: 171.872	Volume: 236.875
Hydrophobic surface: 262.051	Hydrophilic surface: 167.934

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:

MMs02455686
NCID-ZINC05369681