MMsINC Database Search


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MMsINC code: MMs00585076

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(N)C(Cc1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3524 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.78216	SlogP: 1.35047	Reactive groups: 0

Topological Properties
Globularity: 0.111403	Sterimol/B1: 2.25413	Sterimol/B2: 2.29571	Sterimol/B3: 3.83078
Sterimol/B4: 5.11206	Sterimol/L: 12.1348

Surface and Volume Properties
Accessible surface: 368.039	Positive charged surface: 224.928	Negative charged surface: 143.111	Volume: 174.25
Hydrophobic surface: 250.649	Hydrophilic surface: 117.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.