MMsINC Database Search


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MMsINC code: MMs03403576

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC(=O)C(NCC#C)Cc1ccccc1

InChI:

InChI=1/C12H13NO2/c1-2-8-13-11(12(14)15)9-10-6-4-3-5-7-10/h1,3-7,11,13H,8-9H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2609 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.10134	SlogP: 0.905078	Reactive groups: 0

Topological Properties
Globularity: 0.151801	Sterimol/B1: 2.4826	Sterimol/B2: 3.04555	Sterimol/B3: 3.51775
Sterimol/B4: 8.56548	Sterimol/L: 11.092

Surface and Volume Properties
Accessible surface: 437.361	Positive charged surface: 227.623	Negative charged surface: 209.738	Volume: 207.875
Hydrophobic surface: 322.08	Hydrophilic surface: 115.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.