MMsINC Database Search


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MMsINC code: MMs02502974

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC1CC(N(C)C1=O)c1ccccc1

InChI:

InChI=1/C11H13NO2/c1-12-9(7-10(13)11(12)14)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.633 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.57309	SlogP: 1.0462	Reactive groups: 0

Topological Properties
Globularity: 0.206815	Sterimol/B1: 2.23268	Sterimol/B2: 2.51919	Sterimol/B3: 4.58367
Sterimol/B4: 6.08047	Sterimol/L: 11.5031

Surface and Volume Properties
Accessible surface: 392.339	Positive charged surface: 261.26	Negative charged surface: 131.079	Volume: 190.375
Hydrophobic surface: 303.658	Hydrophilic surface: 88.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.