MMsINC Database Search


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MMsINC code: MMs03131023

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1ccccc1C(O\N=C/1\CCc2cc(OC)ccc\12)=O

InChI:

InChI=1/C18H17NO4/c1-21-13-8-9-14-12(11-13)7-10-16(14)19-23-18(20)15-5-3-4-6-17(15)22-2/h3-6,8-9,11H,7,10H2,1-2H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.067 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.14757	SlogP: 3.21107	Reactive groups: 0

Topological Properties
Globularity: 0.0101872	Sterimol/B1: 2.13038	Sterimol/B2: 2.38121	Sterimol/B3: 2.38493
Sterimol/B4: 8.73375	Sterimol/L: 15.2674

Surface and Volume Properties
Accessible surface: 571.682	Positive charged surface: 388.346	Negative charged surface: 183.336	Volume: 299.375
Hydrophobic surface: 498.271	Hydrophilic surface: 73.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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.