MMsINC Database Search


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MMsINC code: MMs02197128

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

Oc1cc(ccc1N1C(=O)CCC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0651 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.89294	SlogP: 1.35402	Reactive groups: 0

Topological Properties
Globularity: 0.0949103	Sterimol/B1: 3.61125	Sterimol/B2: 3.97477	Sterimol/B3: 3.9748
Sterimol/B4: 4.12595	Sterimol/L: 11.8223

Surface and Volume Properties
Accessible surface: 403.861	Positive charged surface: 230.276	Negative charged surface: 173.585	Volume: 192.25
Hydrophobic surface: 290.624	Hydrophilic surface: 113.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.