MMsINC Database Search


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MMsINC code: MMs01567100

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O1c2c(ccc(OCc3c(noc3C)C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C21H17NO4/c1-13-19(14(2)26-22-13)12-24-16-8-9-17-18(15-6-4-3-5-7-15)11-21(23)25-20(17)10-16/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.288 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.6399	SlogP: 4.30483	Reactive groups: 0

Topological Properties
Globularity: 0.117144	Sterimol/B1: 2.13159	Sterimol/B2: 3.98336	Sterimol/B3: 7.04042
Sterimol/B4: 7.17863	Sterimol/L: 16.295

Surface and Volume Properties
Accessible surface: 601.77	Positive charged surface: 322.521	Negative charged surface: 279.248	Volume: 328.75
Hydrophobic surface: 500.85	Hydrophilic surface: 100.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.