MMsINC Database Search


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MMsINC code: MMs02147535

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H17NO4/c1-21-15-9-11(10-16(22-2)17(15)23-3)8-13-12-6-4-5-7-14(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.873 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.14382	SlogP: 3.2051	Reactive groups: 0

Topological Properties
Globularity: 0.156635	Sterimol/B1: 2.3787	Sterimol/B2: 2.55425	Sterimol/B3: 5.57706
Sterimol/B4: 7.94401	Sterimol/L: 13.3077

Surface and Volume Properties
Accessible surface: 530.641	Positive charged surface: 387.593	Negative charged surface: 143.048	Volume: 294.125
Hydrophobic surface: 430.727	Hydrophilic surface: 99.914

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.