MMsINC Database Search


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MMsINC code: MMs02338128

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

OC(C(=O)[O-])(c1cc(C)c(C)c(c1)C)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-11-9-15(10-12(2)13(11)3)17(20,16(18)19)14-7-5-4-6-8-14/h4-10,20H,1-3H3,(H,18,19)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2446 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -4.60185	SlogP: 1.90916	Reactive groups: 0

Topological Properties
Globularity: 0.207778	Sterimol/B1: 2.51712	Sterimol/B2: 3.92845	Sterimol/B3: 5.59491
Sterimol/B4: 6.69657	Sterimol/L: 12.7999

Surface and Volume Properties
Accessible surface: 499.991	Positive charged surface: 271.432	Negative charged surface: 228.559	Volume: 270.25
Hydrophobic surface: 408.76	Hydrophilic surface: 91.231

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:

MMs02338127
NCID-ZINC01710978