MMsINC Database Search


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MMsINC code: MMs02620230

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O1CCC(\N=C\c2ccccc2O)C1=O

InChI:

InChI=1/C11H11NO3/c13-10-4-2-1-3-8(10)7-12-9-5-6-15-11(9)14/h1-4,7,9,13H,5-6H2/b12-7+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8544 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.88259	SlogP: 1.1266	Reactive groups: 0

Topological Properties
Globularity: 0.0706028	Sterimol/B1: 3.03375	Sterimol/B2: 3.05121	Sterimol/B3: 4.36667
Sterimol/B4: 4.79224	Sterimol/L: 13.2373

Surface and Volume Properties
Accessible surface: 415.146	Positive charged surface: 267.747	Negative charged surface: 147.399	Volume: 193.5
Hydrophobic surface: 300.348	Hydrophilic surface: 114.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.