MMsINC Database Search


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MMsINC code: MMs02469541

Type: Ionized
Formula: C₁₅H₁₇O₄-

SMILES:

O1CC1(C)C1Cc2c(CC1)c(cc(O)c2C(=O)[O-])C

InChI:

InChI=1/C15H18O4/c1-8-5-12(16)13(14(17)18)11-6-9(3-4-10(8)11)15(2)7-19-15/h5,9,16H,3-4,6-7H2,1-2H3,(H,17,18)/p-1/t9-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.052 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -3.15584	SlogP: 0.95786	Reactive groups: 1

Topological Properties
Globularity: 0.0853957	Sterimol/B1: 2.09038	Sterimol/B2: 3.3057	Sterimol/B3: 3.35602
Sterimol/B4: 8.18026	Sterimol/L: 12.6725

Surface and Volume Properties
Accessible surface: 457.558	Positive charged surface: 259.626	Negative charged surface: 197.931	Volume: 248.125
Hydrophobic surface: 333.786	Hydrophilic surface: 123.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02469540
NCID-ZINC05518267