MMsINC Database Search


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MMsINC code: MMs02317805

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(C(N)(C)C)c1ccccc1

InChI:

InChI=1/C10H13NO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8287 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.03557	SlogP: 1.6066	Reactive groups: 0

Topological Properties
Globularity: 0.126826	Sterimol/B1: 2.82116	Sterimol/B2: 3.16945	Sterimol/B3: 3.98037
Sterimol/B4: 4.64105	Sterimol/L: 11.2222

Surface and Volume Properties
Accessible surface: 364.679	Positive charged surface: 221.765	Negative charged surface: 142.914	Volume: 173.875
Hydrophobic surface: 260.449	Hydrophilic surface: 104.23

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: no related molecules available.