MMsINC Database Search


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MMsINC code: MMs02485409

Type: Ionized
Formula: C₁₅H₁₇O₄-

SMILES:

OC1(CCC=CC1)C(O)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H18O4/c16-13(15(19)9-5-2-6-10-15)12(14(17)18)11-7-3-1-4-8-11/h1-5,7-8,12-13,16,19H,6,9-10H2,(H,17,18)/p-1/t12-,13+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8748 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -1.76595	SlogP: 0.3522	Reactive groups: 0

Topological Properties
Globularity: 0.18687	Sterimol/B1: 2.83266	Sterimol/B2: 3.6012	Sterimol/B3: 3.91506
Sterimol/B4: 7.12757	Sterimol/L: 11.9106

Surface and Volume Properties
Accessible surface: 459.733	Positive charged surface: 266.48	Negative charged surface: 193.254	Volume: 253.625
Hydrophobic surface: 303.3	Hydrophilic surface: 156.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02485408
NCID-ZINC05664855