MMsINC Database Search


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MMsINC code: MMs02460665

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O=C(N(O)C)Cc1ccccc1

InChI:

InChI=1/C9H11NO2/c1-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,12H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0475 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.39587	SlogP: 1.07667	Reactive groups: 0

Topological Properties
Globularity: 0.136818	Sterimol/B1: 2.42213	Sterimol/B2: 3.61355	Sterimol/B3: 3.62797
Sterimol/B4: 4.43509	Sterimol/L: 11.8465

Surface and Volume Properties
Accessible surface: 369.786	Positive charged surface: 236.604	Negative charged surface: 133.181	Volume: 165.5
Hydrophobic surface: 300.629	Hydrophilic surface: 69.157

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.