MMsINC Database Search


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MMsINC code: MMs02422590

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

O1CCCC(c2cc(ccc12)C(=O)[O-])(C)C

InChI:

InChI=1/C13H16O3/c1-13(2)6-3-7-16-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7769 kcal/mol

Physical Properties
Molecular Weight: 219.26 g/mol	logS: -3.28296	SlogP: 1.5003	Reactive groups: 0

Topological Properties
Globularity: 0.169712	Sterimol/B1: 2.02592	Sterimol/B2: 3.06107	Sterimol/B3: 4.03338
Sterimol/B4: 6.99296	Sterimol/L: 11.7758

Surface and Volume Properties
Accessible surface: 412.3	Positive charged surface: 253.82	Negative charged surface: 158.48	Volume: 217.625
Hydrophobic surface: 287.7	Hydrophilic surface: 124.6

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:

MMs02422589
NCID-ZINC04974559