MMsINC Database Search


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MMsINC code: MMs00278999

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C=O)C

InChI:

InChI=1/C12H13NO2/c1-15-7-6-13-8-10(9-14)11-4-2-3-5-12(11)13/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9892 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.71754	SlogP: 2.3666	Reactive groups: 1

Topological Properties
Globularity: 0.0708879	Sterimol/B1: 2.16347	Sterimol/B2: 3.93435	Sterimol/B3: 4.91029
Sterimol/B4: 5.78685	Sterimol/L: 12.6451

Surface and Volume Properties
Accessible surface: 428.687	Positive charged surface: 287.024	Negative charged surface: 135.423	Volume: 206.375
Hydrophobic surface: 341.611	Hydrophilic surface: 87.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.