MMsINC Database Search


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MMsINC code: MMs02338138

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

OC(C(=O)[O-])(c1c(C)c(cc(C)c1C)C)c1ccccc1

InChI:

InChI=1/C18H20O3/c1-11-10-12(2)14(4)16(13(11)3)18(21,17(19)20)15-8-6-5-7-9-15/h5-10,21H,1-4H3,(H,19,20)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.333 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -5.07577	SlogP: 2.21758	Reactive groups: 0

Topological Properties
Globularity: 0.177823	Sterimol/B1: 3.6383	Sterimol/B2: 4.46654	Sterimol/B3: 4.76717
Sterimol/B4: 5.98091	Sterimol/L: 13.1066

Surface and Volume Properties
Accessible surface: 492.749	Positive charged surface: 275.23	Negative charged surface: 217.519	Volume: 287.75
Hydrophobic surface: 415.665	Hydrophilic surface: 77.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02338137
NCID-ZINC01710987