MMsINC Database Search


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MMsINC code: MMs01560664

Type: Neutral
Formula: C₁₉H₂₇NO₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C19H27NO6/c1-23-15-11-17(25-3)16(24-2)10-14(15)19(22)26-12-18(21)20-13-8-6-4-5-7-9-13/h10-11,13H,4-9,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.721 kcal/mol

Physical Properties
Molecular Weight: 365.426 g/mol	logS: -4.07668	SlogP: 2.7082	Reactive groups: 0

Topological Properties
Globularity: 0.0262709	Sterimol/B1: 2.56869	Sterimol/B2: 3.1605	Sterimol/B3: 4.0004
Sterimol/B4: 9.16259	Sterimol/L: 19.6304

Surface and Volume Properties
Accessible surface: 659.84	Positive charged surface: 536.555	Negative charged surface: 123.285	Volume: 352.125
Hydrophobic surface: 564.813	Hydrophilic surface: 95.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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.