MMsINC Database Search


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MMsINC code: MMs02968839

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)C)c1ccc(cc1)-c1cc(ccc1)C(=O)NCCCO

InChI:

InChI=1/C18H19NO4/c1-13(21)23-17-8-6-14(7-9-17)15-4-2-5-16(12-15)18(22)19-10-3-11-20/h2,4-9,12,20H,3,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1319 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.31014	SlogP: 2.3911	Reactive groups: 0

Topological Properties
Globularity: 0.0109127	Sterimol/B1: 2.52051	Sterimol/B2: 2.81685	Sterimol/B3: 3.10916
Sterimol/B4: 6.75665	Sterimol/L: 21.1914

Surface and Volume Properties
Accessible surface: 598.873	Positive charged surface: 355.329	Negative charged surface: 232.967	Volume: 305.375
Hydrophobic surface: 455.948	Hydrophilic surface: 142.925

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.