MMsINC Database Search


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MMsINC code: MMs00653920

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C15H17NO5/c17-14(11-1-2-12-13(9-11)19-10-18-12)16-5-3-15(4-6-16)20-7-8-21-15/h1-2,9H,3-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9229 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -2.42258	SlogP: 1.3944	Reactive groups: 0

Topological Properties
Globularity: 0.0669166	Sterimol/B1: 2.21904	Sterimol/B2: 3.19224	Sterimol/B3: 4.40797
Sterimol/B4: 4.98306	Sterimol/L: 15.7383

Surface and Volume Properties
Accessible surface: 495.764	Positive charged surface: 371.266	Negative charged surface: 124.498	Volume: 261.125
Hydrophobic surface: 393.877	Hydrophilic surface: 101.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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.