MMsINC Database Search


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MMsINC code: MMs00085937

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC(=O)CCn1c2c(cccc2)cc1

InChI:

InChI=1/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5709 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.44655	SlogP: 2.3824	Reactive groups: 0

Topological Properties
Globularity: 0.0619539	Sterimol/B1: 2.66504	Sterimol/B2: 3.1349	Sterimol/B3: 3.34718
Sterimol/B4: 5.69192	Sterimol/L: 12.5578

Surface and Volume Properties
Accessible surface: 396.506	Positive charged surface: 219.919	Negative charged surface: 170.744	Volume: 186.375
Hydrophobic surface: 281.354	Hydrophilic surface: 115.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00085938
ASINEX-ZINC00179924