MMsINC Database Search


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MMsINC code: MMs02260106

Type: Neutral
Formula: C₈H₉NO

SMILES:

Oc1cc(N2CC2)ccc1

InChI:

InChI=1/C8H9NO/c10-8-3-1-2-7(6-8)9-4-5-9/h1-3,6,10H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8454 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.09918	SlogP: 1.2122	Reactive groups: 1

Topological Properties
Globularity: 0.0591123	Sterimol/B1: 2.43956	Sterimol/B2: 2.64372	Sterimol/B3: 2.89911
Sterimol/B4: 5.32051	Sterimol/L: 9.86957

Surface and Volume Properties
Accessible surface: 322.243	Positive charged surface: 186.67	Negative charged surface: 135.573	Volume: 139.5
Hydrophobic surface: 260.443	Hydrophilic surface: 61.8

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.