MMsINC Database Search


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MMsINC code: MMs01671642

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C16H15NO5/c1-21-14-9-5-3-7-12(14)17-15(19)10-22-16(20)11-6-2-4-8-13(11)18/h2-9,18H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4302 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.45147	SlogP: 2.1963	Reactive groups: 0

Topological Properties
Globularity: 0.0160032	Sterimol/B1: 2.36903	Sterimol/B2: 2.55471	Sterimol/B3: 3.47669
Sterimol/B4: 6.96654	Sterimol/L: 16.9358

Surface and Volume Properties
Accessible surface: 551.164	Positive charged surface: 361.336	Negative charged surface: 189.827	Volume: 277
Hydrophobic surface: 428.031	Hydrophilic surface: 123.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.