MMsINC Database Search


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MMsINC code: MMs02336018

Type: Ionized
Formula: C₁₁H₁₁O₂-

SMILES:

O=C([O-])CC1CCc2c1cccc2

InChI:

InChI=1/C11H12O2/c12-11(13)7-9-6-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7H2,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7995 kcal/mol

Physical Properties
Molecular Weight: 175.207 g/mol	logS: -2.44522	SlogP: 0.85637	Reactive groups: 0

Topological Properties
Globularity: 0.0786601	Sterimol/B1: 2.6717	Sterimol/B2: 3.13901	Sterimol/B3: 3.62149
Sterimol/B4: 4.71861	Sterimol/L: 11.796

Surface and Volume Properties
Accessible surface: 368.167	Positive charged surface: 209.439	Negative charged surface: 158.729	Volume: 174
Hydrophobic surface: 279.261	Hydrophilic surface: 88.906

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

search links for this molecule:

Parent related molecule:

MMs02336017
NCID-ZINC01708010