MMsINC Database Search


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MMsINC code: MMs01242737

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(C(N)Cc1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9007 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.44998	SlogP: 1.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0820914	Sterimol/B1: 2.90051	Sterimol/B2: 3.05039	Sterimol/B3: 3.06306
Sterimol/B4: 4.66643	Sterimol/L: 12.2122

Surface and Volume Properties
Accessible surface: 373.619	Positive charged surface: 223.547	Negative charged surface: 150.072	Volume: 175.125
Hydrophobic surface: 293.131	Hydrophilic surface: 80.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01242738
ENAMINE-ZINC01570964