MMsINC Database Search


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MMsINC code: MMs02336017

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

OC(=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)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1962 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.18477	SlogP: 2.19107	Reactive groups: 0

Topological Properties
Globularity: 0.0642856	Sterimol/B1: 2.67449	Sterimol/B2: 3.19058	Sterimol/B3: 3.58199
Sterimol/B4: 4.78194	Sterimol/L: 12.2832

Surface and Volume Properties
Accessible surface: 369.056	Positive charged surface: 231.924	Negative charged surface: 137.132	Volume: 175.5
Hydrophobic surface: 277.068	Hydrophilic surface: 91.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02336018
NCID-ZINC01708010