MMsINC Database Search


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MMsINC code: MMs01429865

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1ccc(cc1NC(=O)COC(=O)c1ccc(O)cc1O)C

InChI:

InChI=1/C17H17NO6/c1-10-3-6-15(23-2)13(7-10)18-16(21)9-24-17(22)12-5-4-11(19)8-14(12)20/h3-8,19-20H,9H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.618 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.56344	SlogP: 2.21032	Reactive groups: 0

Topological Properties
Globularity: 0.0203824	Sterimol/B1: 1.98914	Sterimol/B2: 2.35742	Sterimol/B3: 3.64516
Sterimol/B4: 8.62107	Sterimol/L: 17.2932

Surface and Volume Properties
Accessible surface: 595.691	Positive charged surface: 400.701	Negative charged surface: 194.99	Volume: 301.625
Hydrophobic surface: 422.255	Hydrophilic surface: 173.436

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.