MMsINC Database Search


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MMsINC code: MMs02317963

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(C(=O)CCN(Cc1ccccc1)CCC(OCC)=O)CC

InChI:

InChI=1/C17H25NO4/c1-3-21-16(19)10-12-18(13-11-17(20)22-4-2)14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3757 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -2.49093	SlogP: 2.6614	Reactive groups: 1

Topological Properties
Globularity: 0.0490634	Sterimol/B1: 2.47064	Sterimol/B2: 3.36962	Sterimol/B3: 3.4982
Sterimol/B4: 8.29908	Sterimol/L: 19.2076

Surface and Volume Properties
Accessible surface: 610.46	Positive charged surface: 424.129	Negative charged surface: 186.332	Volume: 315.875
Hydrophobic surface: 480.705	Hydrophilic surface: 129.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02317964
NCID-ZINC01684568