MMsINC Database Search


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MMsINC code: MMs03083124

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O=C(C(N=O)C)c1ccccc1

InChI:

InChI=1/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9537 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -2.44442	SlogP: 2.0242	Reactive groups: 0

Topological Properties
Globularity: 0.102675	Sterimol/B1: 2.26756	Sterimol/B2: 3.22976	Sterimol/B3: 4.53736
Sterimol/B4: 4.60853	Sterimol/L: 11.0441

Surface and Volume Properties
Accessible surface: 356.423	Positive charged surface: 161.272	Negative charged surface: 195.15	Volume: 158.625
Hydrophobic surface: 303.809	Hydrophilic surface: 52.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.