MMsINC Database Search


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MMsINC code: MMs00536501

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CCC(OC)=O)C

InChI:

InChI=1/C14H17NO5/c1-19-12(16)9-8-11(14(18)20-2)15-13(17)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4052 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.43104	SlogP: 0.9112	Reactive groups: 1

Topological Properties
Globularity: 0.0827517	Sterimol/B1: 2.46112	Sterimol/B2: 3.38596	Sterimol/B3: 3.64283
Sterimol/B4: 10.182	Sterimol/L: 14.7911

Surface and Volume Properties
Accessible surface: 537.92	Positive charged surface: 366.747	Negative charged surface: 171.172	Volume: 263.75
Hydrophobic surface: 432.207	Hydrophilic surface: 105.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.