MMsINC Database Search


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MMsINC code: MMs03420309

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

Oc1cc(ccc1O)CC(N)(C(OCC)=O)C

InChI:

InChI=1/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6393 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.44996	SlogP: 0.92077	Reactive groups: 0

Topological Properties
Globularity: 0.065016	Sterimol/B1: 2.55669	Sterimol/B2: 3.51159	Sterimol/B3: 3.99761
Sterimol/B4: 4.47207	Sterimol/L: 15.5064

Surface and Volume Properties
Accessible surface: 464.723	Positive charged surface: 311.648	Negative charged surface: 153.075	Volume: 228.75
Hydrophobic surface: 265.032	Hydrophilic surface: 199.691

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.