MMsINC Database Search


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MMsINC code: MMs02268940

Type: Neutral
Formula: C₇H₉NO

SMILES:

[O-][n+]1ccccc1CC

InChI:

InChI=1/C7H9NO/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6729 kcal/mol

Physical Properties
Molecular Weight: 123.155 g/mol	logS: -0.97519	SlogP: 0.88237	Reactive groups: 0

Topological Properties
Globularity: 0.0822995	Sterimol/B1: 2.49377	Sterimol/B2: 3.51099	Sterimol/B3: 3.62468
Sterimol/B4: 4.02468	Sterimol/L: 9.99456

Surface and Volume Properties
Accessible surface: 303.31	Positive charged surface: 165.785	Negative charged surface: 137.525	Volume: 127.25
Hydrophobic surface: 253.929	Hydrophilic surface: 49.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.