MMsINC Database Search


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MMsINC code: MMs02301789

Type: Ionized
Formula: C₁₇H₁₇O₄-

SMILES:

O(C)c1ccc(cc1)C(Cc1ccc(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C17H18O4/c1-20-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(21-2)10-6-13/h3-10,16H,11H2,1-2H3,(H,18,19)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0936 kcal/mol

Physical Properties
Molecular Weight: 285.319 g/mol	logS: -3.48089	SlogP: 1.77997	Reactive groups: 0

Topological Properties
Globularity: 0.125127	Sterimol/B1: 2.64509	Sterimol/B2: 3.17536	Sterimol/B3: 4.11408
Sterimol/B4: 8.6358	Sterimol/L: 13.8674

Surface and Volume Properties
Accessible surface: 530.334	Positive charged surface: 350.646	Negative charged surface: 179.688	Volume: 281.125
Hydrophobic surface: 431.506	Hydrophilic surface: 98.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02301788
NCID-ZINC01665652