MMsINC Database Search


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MMsINC code: MMs02376814

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

OC(C(=O)[O-])(c1cc(cc(C)c1C)C)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-11-9-12(2)13(3)15(10-11)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)=94.7085 kcal/mol

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

Topological Properties
Globularity: 0.211438	Sterimol/B1: 3.21411	Sterimol/B2: 3.91397	Sterimol/B3: 4.79104
Sterimol/B4: 6.74383	Sterimol/L: 12.796

Surface and Volume Properties
Accessible surface: 485.323	Positive charged surface: 264.953	Negative charged surface: 220.37	Volume: 271
Hydrophobic surface: 395.521	Hydrophilic surface: 89.802

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:

MMs02376813
NCID-ZINC01872785