MMsINC Database Search


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MMsINC code: MMs02821878

Type: Ionized
Formula: C₁₄H₁₉O₃-

SMILES:

O(C(CC)C(=O)[O-])c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C14H20O3/c1-6-12(14(15)16)17-13-10(4)8(2)7-9(3)11(13)5/h7,12H,6H2,1-5H3,(H,15,16)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7185 kcal/mol

Physical Properties
Molecular Weight: 235.303 g/mol	logS: -3.48931	SlogP: 1.82758	Reactive groups: 0

Topological Properties
Globularity: 0.189353	Sterimol/B1: 2.29643	Sterimol/B2: 3.65503	Sterimol/B3: 5.07628
Sterimol/B4: 6.05869	Sterimol/L: 11.131

Surface and Volume Properties
Accessible surface: 453.482	Positive charged surface: 267.888	Negative charged surface: 185.595	Volume: 247.375
Hydrophobic surface: 354.939	Hydrophilic surface: 98.543

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02821877
PUBCHEM-ZINC01841704