MMsINC Database Search


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MMsINC code: MMs03449926

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O1C(CO)C(O)CC1c1ncccc1C

InChI:

InChI=1/C11H15NO3/c1-7-3-2-4-12-11(7)9-5-8(14)10(6-13)15-9/h2-4,8-10,13-14H,5-6H2,1H3/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6807 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -0.50186	SlogP: 0.66872	Reactive groups: 0

Topological Properties
Globularity: 0.205459	Sterimol/B1: 2.01141	Sterimol/B2: 3.82689	Sterimol/B3: 4.7138
Sterimol/B4: 6.73706	Sterimol/L: 12.0646

Surface and Volume Properties
Accessible surface: 424.261	Positive charged surface: 306.724	Negative charged surface: 117.537	Volume: 202.5
Hydrophobic surface: 306.517	Hydrophilic surface: 117.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.