MMsINC Database Search


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MMsINC code: MMs01312261

Type: Neutral
Formula: C₁₆H₁₇NO₆

SMILES:

o1cccc1CNC(=O)COC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C16H17NO6/c1-20-13-6-11(7-14(8-13)21-2)16(19)23-10-15(18)17-9-12-4-3-5-22-12/h3-8H,9-10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1237 kcal/mol

Physical Properties
Molecular Weight: 319.313 g/mol	logS: -3.55941	SlogP: 2.0364	Reactive groups: 0

Topological Properties
Globularity: 0.0156418	Sterimol/B1: 2.6437	Sterimol/B2: 3.05111	Sterimol/B3: 3.4315
Sterimol/B4: 6.92364	Sterimol/L: 19.6588

Surface and Volume Properties
Accessible surface: 602.253	Positive charged surface: 398.826	Negative charged surface: 203.427	Volume: 294.75
Hydrophobic surface: 468.768	Hydrophilic surface: 133.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.