MMsINC Database Search


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MMsINC code: MMs03040645

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1cc(CC(N)C(O)=O)c(cc1OC)C

InChI:

InChI=1/C12H17NO4/c1-7-4-10(16-2)11(17-3)6-8(7)5-9(13)12(14)15/h4,6,9H,5,13H2,1-3H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3594 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.68179	SlogP: 0.96659	Reactive groups: 0

Topological Properties
Globularity: 0.0710586	Sterimol/B1: 2.29869	Sterimol/B2: 2.45477	Sterimol/B3: 3.7477
Sterimol/B4: 8.27661	Sterimol/L: 13.747

Surface and Volume Properties
Accessible surface: 455.798	Positive charged surface: 331.162	Negative charged surface: 124.636	Volume: 230
Hydrophobic surface: 305.125	Hydrophilic surface: 150.673

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.