MMsINC Database Search


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MMsINC code: MMs03260527

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O=C(C(N=O)Cc1ccccc1)C

InChI:

InChI=1/C10H11NO2/c1-8(12)10(11-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0637 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -2.18604	SlogP: 1.95307	Reactive groups: 0

Topological Properties
Globularity: 0.0893771	Sterimol/B1: 3.03572	Sterimol/B2: 3.1241	Sterimol/B3: 3.75772
Sterimol/B4: 4.65449	Sterimol/L: 11.9757

Surface and Volume Properties
Accessible surface: 383.995	Positive charged surface: 189.51	Negative charged surface: 194.485	Volume: 176.75
Hydrophobic surface: 345.503	Hydrophilic surface: 38.492

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.