MMsINC Database Search


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MMsINC code: MMs00207374

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O1Cc2c(cc(NC(=O)CC)cc2)C1=O

InChI:

InChI=1/C11H11NO3/c1-2-10(13)12-8-4-3-7-6-15-11(14)9(7)5-8/h3-5H,2,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4201 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.30023	SlogP: 1.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0298898	Sterimol/B1: 2.55991	Sterimol/B2: 3.1282	Sterimol/B3: 4.04752
Sterimol/B4: 5.13945	Sterimol/L: 13.3161

Surface and Volume Properties
Accessible surface: 407.844	Positive charged surface: 262.936	Negative charged surface: 144.907	Volume: 191.125
Hydrophobic surface: 257.216	Hydrophilic surface: 150.628

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.