MMsINC Database Search


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MMsINC code: MMs00522301

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1c(OC)c(OC)ccc1C(=O)Nc1cc(OC)c(cc1)C

InChI:

InChI=1/C18H21NO5/c1-11-6-7-12(10-15(11)22-3)19-18(20)13-8-9-14(21-2)17(24-5)16(13)23-4/h6-10H,1-5H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.276 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.71686	SlogP: 3.28172	Reactive groups: 0

Topological Properties
Globularity: 0.0496319	Sterimol/B1: 2.45004	Sterimol/B2: 3.81393	Sterimol/B3: 4.57613
Sterimol/B4: 6.04287	Sterimol/L: 16.5869

Surface and Volume Properties
Accessible surface: 606.203	Positive charged surface: 480.646	Negative charged surface: 125.557	Volume: 317.5
Hydrophobic surface: 561.361	Hydrophilic surface: 44.842

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.