MMsINC Database Search


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MMsINC code: MMs00019547

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O1c2c(ccc(N)c2)C(=CC1=O)COC

InChI:

InChI=1/C11H11NO3/c1-14-6-7-4-11(13)15-10-5-8(12)2-3-9(7)10/h2-5H,6,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8503 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.64411	SlogP: 1.2176	Reactive groups: 0

Topological Properties
Globularity: 0.0136772	Sterimol/B1: 2.37276	Sterimol/B2: 2.38193	Sterimol/B3: 3.16797
Sterimol/B4: 6.58232	Sterimol/L: 13.3131

Surface and Volume Properties
Accessible surface: 410.352	Positive charged surface: 279.148	Negative charged surface: 131.204	Volume: 190.375
Hydrophobic surface: 274.218	Hydrophilic surface: 136.134

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.