MMsINC Database Search


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MMsINC code: MMs02746596

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

o1c(ccc1\C=N\c1ccc(O)cc1)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H17NO4/c1-2-24-20(23)15-5-3-14(4-6-15)19-12-11-18(25-19)13-21-16-7-9-17(22)10-8-16/h3-13,22H,2H2,1H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6401 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.80336	SlogP: 4.5795	Reactive groups: 0

Topological Properties
Globularity: 0.0106142	Sterimol/B1: 2.83142	Sterimol/B2: 2.8945	Sterimol/B3: 4.05825
Sterimol/B4: 5.21362	Sterimol/L: 22.239

Surface and Volume Properties
Accessible surface: 637.727	Positive charged surface: 386.59	Negative charged surface: 251.137	Volume: 322.625
Hydrophobic surface: 499.581	Hydrophilic surface: 138.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.