MMsINC Database Search


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MMsINC code: MMs03420138

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

Oc1cc(O)ccc1C(N)C(OCC)=O

InChI:

InChI=1/C10H13NO4/c1-2-15-10(14)9(11)7-4-3-6(12)5-8(7)13/h3-5,9,12-13H,2,11H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9233 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.06128	SlogP: 0.7562	Reactive groups: 0

Topological Properties
Globularity: 0.104046	Sterimol/B1: 2.75093	Sterimol/B2: 2.93985	Sterimol/B3: 3.63395
Sterimol/B4: 6.21058	Sterimol/L: 12.5537

Surface and Volume Properties
Accessible surface: 415.385	Positive charged surface: 270.226	Negative charged surface: 145.159	Volume: 197.625
Hydrophobic surface: 233.111	Hydrophilic surface: 182.274

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.