MMsINC Database Search


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MMsINC code: MMs02228632

Type: Ionized
Formula: C₁₄H₁₃O₃-

SMILES:

o1c2c(cc1C(C(C(=O)[O-])(C)C)=C)cccc2

InChI:

InChI=1/C14H14O3/c1-9(14(2,3)13(15)16)12-8-10-6-4-5-7-11(10)17-12/h4-8H,1H2,2-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2334 kcal/mol

Physical Properties
Molecular Weight: 229.255 g/mol	logS: -4.00426	SlogP: 2.2221	Reactive groups: 0

Topological Properties
Globularity: 0.0712816	Sterimol/B1: 3.89517	Sterimol/B2: 3.93031	Sterimol/B3: 4.03271
Sterimol/B4: 4.56144	Sterimol/L: 13.2526

Surface and Volume Properties
Accessible surface: 435.932	Positive charged surface: 228.318	Negative charged surface: 202.42	Volume: 226.125
Hydrophobic surface: 308.338	Hydrophilic surface: 127.594

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

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:

MMs02228631
NCID-ZINC01567601