MMsINC Database Search


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MMsINC code: MMs00109142

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O1c2c(cc3OCCNc3c2)C(=CC1=O)C

InChI:

InChI=1/C12H11NO3/c1-7-4-12(14)16-10-6-9-11(5-8(7)10)15-3-2-13-9/h4-6,13H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7802 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -3.09708	SlogP: 1.8132	Reactive groups: 0

Topological Properties
Globularity: 0.0260994	Sterimol/B1: 1.99413	Sterimol/B2: 2.86727	Sterimol/B3: 2.95871
Sterimol/B4: 6.39574	Sterimol/L: 12.3615

Surface and Volume Properties
Accessible surface: 405.844	Positive charged surface: 270.659	Negative charged surface: 135.185	Volume: 198.875
Hydrophobic surface: 292.171	Hydrophilic surface: 113.673

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.