MMsINC Database Search


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MMsINC code: MMs02284487

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(C(Cc1ccccc1)C(OC)=O)C(=O)C(N)CC(O)=O

InChI:

InChI=1/C14H17NO6/c1-20-14(19)11(7-9-5-3-2-4-6-9)21-13(18)10(15)8-12(16)17/h2-6,10-11H,7-8,15H2,1H3,(H,16,17)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7881 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -1.80537	SlogP: 0.11587	Reactive groups: 0

Topological Properties
Globularity: 0.126413	Sterimol/B1: 2.16997	Sterimol/B2: 3.46056	Sterimol/B3: 3.75085
Sterimol/B4: 10.6159	Sterimol/L: 13.7985

Surface and Volume Properties
Accessible surface: 535.56	Positive charged surface: 348.248	Negative charged surface: 187.311	Volume: 270.25
Hydrophobic surface: 345.158	Hydrophilic surface: 190.402

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.