MMsINC Database Search


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MMsINC code: MMs02633456

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CC(N)(C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7788 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.53508	SlogP: 1.04827	Reactive groups: 0

Topological Properties
Globularity: 0.0881959	Sterimol/B1: 2.3157	Sterimol/B2: 2.38769	Sterimol/B3: 4.12331
Sterimol/B4: 7.2749	Sterimol/L: 14.0805

Surface and Volume Properties
Accessible surface: 454.716	Positive charged surface: 331.342	Negative charged surface: 123.375	Volume: 230.125
Hydrophobic surface: 301	Hydrophilic surface: 153.716

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.