MMsINC Database Search


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MMsINC code: MMs02298388

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

OC(=O)C(NC(=O)C)CCC(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H17NO4/c1-9-3-5-11(6-4-9)13(17)8-7-12(14(18)19)15-10(2)16/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8288 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.42317	SlogP: 1.54722	Reactive groups: 0

Topological Properties
Globularity: 0.0424028	Sterimol/B1: 2.82998	Sterimol/B2: 3.38245	Sterimol/B3: 4.0939
Sterimol/B4: 5.47955	Sterimol/L: 14.9487

Surface and Volume Properties
Accessible surface: 518.646	Positive charged surface: 302.102	Negative charged surface: 216.543	Volume: 255.625
Hydrophobic surface: 355.289	Hydrophilic surface: 163.357

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

MMs02298389
NCID-ZINC01661266