MMsINC Database Search


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MMsINC code: MMs02438623

Type: Ionized
Formula: C₁₄H₁₅O₃-

SMILES:

OC1CC2CCC(c3c2c1ccc3)CC(=O)[O-]

InChI:

InChI=1/C14H16O3/c15-12-6-9-5-4-8(7-13(16)17)10-2-1-3-11(12)14(9)10/h1-3,8-9,12,15H,4-7H2,(H,16,17)/p-1/t8-,9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1704 kcal/mol

Physical Properties
Molecular Weight: 231.271 g/mol	logS: -2.64318	SlogP: 1.3202	Reactive groups: 0

Topological Properties
Globularity: 0.0962804	Sterimol/B1: 2.56225	Sterimol/B2: 2.90807	Sterimol/B3: 3.10107
Sterimol/B4: 7.42838	Sterimol/L: 12.6929

Surface and Volume Properties
Accessible surface: 427.35	Positive charged surface: 259.234	Negative charged surface: 168.116	Volume: 222.75
Hydrophobic surface: 290.7	Hydrophilic surface: 136.65

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

MMs02438622
NCID-ZINC05085146