MMsINC Database Search


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MMsINC code: MMs00115077

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

o1cccc1Cn1c2c(cc(O)c3c2cccc3)c(C(OC)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.09 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.29931	SlogP: 4.50282	Reactive groups: 0

Topological Properties
Globularity: 0.114925	Sterimol/B1: 2.64928	Sterimol/B2: 3.76716	Sterimol/B3: 4.46612
Sterimol/B4: 8.59401	Sterimol/L: 13.9549

Surface and Volume Properties
Accessible surface: 567.189	Positive charged surface: 319.956	Negative charged surface: 231.16	Volume: 317.375
Hydrophobic surface: 472.094	Hydrophilic surface: 95.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.