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NCID-ZINC05120709

MMsINC code: MMs02442928

Type: Ionized
Formula: C₈H₁₁O₂-

SMILES:

O=C([O-])C1CCCC=CC1

InChI:

InChI=1/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h1,3,7H,2,4-6H2,(H,9,10)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9466 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.174 g/mol	logS: -1.05225	SlogP: 0.4827	Reactive groups: 0

Topological Properties
Globularity: 0.199116	Sterimol/B1: 2.49644	Sterimol/B2: 2.64848	Sterimol/B3: 3.23538
Sterimol/B4: 5.64704	Sterimol/L: 9.61162

Surface and Volume Properties
Accessible surface: 315.824	Positive charged surface: 198.332	Negative charged surface: 117.492	Volume: 142.875
Hydrophobic surface: 206.36	Hydrophilic surface: 109.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02442927
NCID-ZINC05120709