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MMsINC code: MMs02434532

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(CCNC)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C12H15NO2/c1-13-9-10-15-12(14)8-7-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6184 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.03937	SlogP: 1.4624	Reactive groups: 0

Topological Properties
Globularity: 0.0529287	Sterimol/B1: 2.80958	Sterimol/B2: 3.38807	Sterimol/B3: 4.16998
Sterimol/B4: 4.19092	Sterimol/L: 14.4276

Surface and Volume Properties
Accessible surface: 455.488	Positive charged surface: 328.369	Negative charged surface: 127.119	Volume: 214
Hydrophobic surface: 409.722	Hydrophilic surface: 45.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02434533
NCID-ZINC05053230