MMsINC Database Search


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MMsINC code: MMs03507147

Type: Ionized
Formula: C₁₆H₁₇O₃-

SMILES:

OC(C)(C)c1cc2c(cc(cc2)C(C(=O)[O-])C)cc1

InChI:

InChI=1/C16H18O3/c1-10(15(17)18)11-4-5-13-9-14(16(2,3)19)7-6-12(13)8-11/h4-10,19H,1-3H3,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0732 kcal/mol

Physical Properties
Molecular Weight: 257.309 g/mol	logS: -4.18129	SlogP: 2.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0734836	Sterimol/B1: 2.55053	Sterimol/B2: 3.9842	Sterimol/B3: 4.42208
Sterimol/B4: 5.19338	Sterimol/L: 14.6181

Surface and Volume Properties
Accessible surface: 497.443	Positive charged surface: 279.878	Negative charged surface: 207.003	Volume: 260
Hydrophobic surface: 333.298	Hydrophilic surface: 164.145

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

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Parent related molecule:

MMs03507146
PUBCHEM-ZINC06037130