MMsINC Database Search


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MMsINC code: MMs02289079

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(Cc1ccccc1)C(CN)C

InChI:

InChI=1/C10H15NO/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7461 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.51965	SlogP: 1.8168	Reactive groups: 0

Topological Properties
Globularity: 0.0788044	Sterimol/B1: 2.17357	Sterimol/B2: 3.06764	Sterimol/B3: 3.30052
Sterimol/B4: 5.80151	Sterimol/L: 12.1807

Surface and Volume Properties
Accessible surface: 400.032	Positive charged surface: 271.763	Negative charged surface: 128.269	Volume: 185.875
Hydrophobic surface: 313.607	Hydrophilic surface: 86.425

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

MMs02289080
NCID-ZINC01649049