MMsINC Database Search


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MMsINC code: MMs01224989

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

o1c(ccc1COc1cc2CCCc2cc1)C(=O)[O-]

InChI:

InChI=1/C15H14O4/c16-15(17)14-7-6-13(19-14)9-18-12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4419 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -4.69852	SlogP: 1.97714	Reactive groups: 0

Topological Properties
Globularity: 0.0213807	Sterimol/B1: 2.46931	Sterimol/B2: 2.80069	Sterimol/B3: 3.20916
Sterimol/B4: 5.40294	Sterimol/L: 16.8851

Surface and Volume Properties
Accessible surface: 492.021	Positive charged surface: 273.91	Negative charged surface: 218.111	Volume: 241.375
Hydrophobic surface: 378.865	Hydrophilic surface: 113.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01224988
ENAMINE-ZINC00133424