MMsINC Database Search


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MMsINC code: MMs02202709

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(Cc1ccccc1)C(=O)CCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C14H17NO5/c1-10(16)15-12(14(18)19)7-8-13(17)20-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(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)=37.9798 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.02607	SlogP: 1.3657	Reactive groups: 1

Topological Properties
Globularity: 0.0532245	Sterimol/B1: 2.16415	Sterimol/B2: 3.46458	Sterimol/B3: 3.53163
Sterimol/B4: 7.61734	Sterimol/L: 15.8233

Surface and Volume Properties
Accessible surface: 548.232	Positive charged surface: 327.083	Negative charged surface: 221.149	Volume: 263.75
Hydrophobic surface: 373.282	Hydrophilic surface: 174.95

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

MMs02202710
NANOSIN-ZINC03108635