MMsINC Database Search


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MMsINC code: MMs01310761

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1c(cccc1OC)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C18H19NO5/c1-22-15-10-6-9-14(17(15)23-2)18(21)24-12-16(20)19-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6858 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.80784	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0271077	Sterimol/B1: 3.41167	Sterimol/B2: 3.93637	Sterimol/B3: 4.65247
Sterimol/B4: 5.2926	Sterimol/L: 20.4774

Surface and Volume Properties
Accessible surface: 623.601	Positive charged surface: 425.377	Negative charged surface: 198.224	Volume: 313.625
Hydrophobic surface: 526.575	Hydrophilic surface: 97.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.