MMsINC Database Search


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MMsINC code: MMs03562585

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

O1CC1Cn1c2c(occ2)cc1C(OC)=O

InChI:

InChI=1/C11H11NO4/c1-14-11(13)9-4-10-8(2-3-15-10)12(9)5-7-6-16-7/h2-4,7H,5-6H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2179 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.96237	SlogP: 1.6861	Reactive groups: 1

Topological Properties
Globularity: 0.0682193	Sterimol/B1: 2.61267	Sterimol/B2: 3.20398	Sterimol/B3: 3.44229
Sterimol/B4: 6.3381	Sterimol/L: 12.4706

Surface and Volume Properties
Accessible surface: 418.79	Positive charged surface: 250.577	Negative charged surface: 168.213	Volume: 202.5
Hydrophobic surface: 342.302	Hydrophilic surface: 76.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.