MMsINC Database Search


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MMsINC code: MMs02308713

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC(C(C(=O)[O-])(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-16(15(18)19,13-10-6-3-7-11-13)14(17)12-8-4-2-5-9-12/h2-11,14,17H,1H3,(H,18,19)/p-1/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8724 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.31789	SlogP: 1.5233	Reactive groups: 0

Topological Properties
Globularity: 0.140332	Sterimol/B1: 2.05442	Sterimol/B2: 4.14108	Sterimol/B3: 4.28855
Sterimol/B4: 5.44343	Sterimol/L: 14.5845

Surface and Volume Properties
Accessible surface: 460.001	Positive charged surface: 232.221	Negative charged surface: 227.779	Volume: 253.125
Hydrophobic surface: 369.888	Hydrophilic surface: 90.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02308712
NCID-ZINC01672678