MMsINC Database Search


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MMsINC code: MMs01520381

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)\C=C\c1cc(OC)ccc1

InChI:

InChI=1/C18H17NO4/c1-21-15-4-2-3-13(9-15)6-8-18(20)19-11-14-5-7-16-17(10-14)23-12-22-16/h2-10H,11-12H2,1H3,(H,19,20)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6598 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.81021	SlogP: 3.0199	Reactive groups: 0

Topological Properties
Globularity: 0.0301052	Sterimol/B1: 3.25057	Sterimol/B2: 4.1118	Sterimol/B3: 4.28609
Sterimol/B4: 4.60137	Sterimol/L: 20.3794

Surface and Volume Properties
Accessible surface: 586.806	Positive charged surface: 378.561	Negative charged surface: 208.245	Volume: 297.75
Hydrophobic surface: 466.694	Hydrophilic surface: 120.112

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.