MMsINC Database Search


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MMsINC code: MMs02220611

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1cc(O)c(OC)cc1

InChI:

InChI=1/C18H21NO5/c1-22-15-7-5-13(11-14(15)20)18(21)19-9-8-12-4-6-16(23-2)17(10-12)24-3/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.066 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.14957	SlogP: 2.39047	Reactive groups: 0

Topological Properties
Globularity: 0.0576644	Sterimol/B1: 2.17793	Sterimol/B2: 4.35562	Sterimol/B3: 5.05326
Sterimol/B4: 5.64728	Sterimol/L: 20.2005

Surface and Volume Properties
Accessible surface: 625.077	Positive charged surface: 467.358	Negative charged surface: 157.719	Volume: 319.375
Hydrophobic surface: 505.972	Hydrophilic surface: 119.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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.