MMsINC Database Search


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MMsINC code: MMs03965715

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)CC(CC(O)=O)C

InChI:

InChI=1/C14H19NO4/c1-10(8-14(17)18)7-13(16)15-9-11-3-5-12(19-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4811 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.05806	SlogP: 2.0787	Reactive groups: 0

Topological Properties
Globularity: 0.041622	Sterimol/B1: 2.46453	Sterimol/B2: 3.16145	Sterimol/B3: 3.60246
Sterimol/B4: 4.9095	Sterimol/L: 18.6569

Surface and Volume Properties
Accessible surface: 528.708	Positive charged surface: 370.688	Negative charged surface: 158.02	Volume: 257.875
Hydrophobic surface: 365.711	Hydrophilic surface: 162.997

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

MMs03965716
VITASM-ZINC04784832