MMsINC Database Search


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MMsINC code: MMs03760517

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.669 kcal/mol

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

Topological Properties
Globularity: 0.213766	Sterimol/B1: 3.21354	Sterimol/B2: 3.90754	Sterimol/B3: 4.81231
Sterimol/B4: 6.73589	Sterimol/L: 13.0689

Surface and Volume Properties
Accessible surface: 486.952	Positive charged surface: 268.263	Negative charged surface: 218.689	Volume: 271.625
Hydrophobic surface: 398.427	Hydrophilic surface: 88.525

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:

MMs03760516
PUBCHEM-ZINC06484308