MMsINC Database Search


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MMsINC code: MMs03539992

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1c2CCC(N)Cc2ccc1

InChI:

InChI=1/C10H13NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-3,8,12H,4-6,11H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4465 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.13496	SlogP: 1.20814	Reactive groups: 0

Topological Properties
Globularity: 0.0736418	Sterimol/B1: 2.78643	Sterimol/B2: 2.84945	Sterimol/B3: 2.99388
Sterimol/B4: 5.51584	Sterimol/L: 11.0163

Surface and Volume Properties
Accessible surface: 356.353	Positive charged surface: 247.111	Negative charged surface: 109.242	Volume: 168.875
Hydrophobic surface: 252.996	Hydrophilic surface: 103.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03539993
PUBCHEM-ZINC06093822