MMsINC Database Search


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MMsINC code: MMs03029410

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(N)C(Cc1ccccc1)C

InChI:

InChI=1/C9H13NO/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1607 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.97568	SlogP: 1.50787	Reactive groups: 0

Topological Properties
Globularity: 0.176956	Sterimol/B1: 2.87786	Sterimol/B2: 3.17054	Sterimol/B3: 3.24887
Sterimol/B4: 5.03181	Sterimol/L: 11.077

Surface and Volume Properties
Accessible surface: 367.396	Positive charged surface: 239.762	Negative charged surface: 127.635	Volume: 164.625
Hydrophobic surface: 277.405	Hydrophilic surface: 89.991

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: no related molecules available.