MMsINC Database Search


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MMsINC code: MMs01487019

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1cc(ccc1C)C(OC)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-13-8-9-16(21(24)26-3)11-18(13)22-20(23)17-10-14-6-4-5-7-15(14)12-19(17)25-2/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.893 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.82533	SlogP: 4.19572	Reactive groups: 0

Topological Properties
Globularity: 0.0251231	Sterimol/B1: 2.12957	Sterimol/B2: 2.40102	Sterimol/B3: 3.98294
Sterimol/B4: 9.67422	Sterimol/L: 18.5626

Surface and Volume Properties
Accessible surface: 622.298	Positive charged surface: 404.453	Negative charged surface: 206.735	Volume: 334.625
Hydrophobic surface: 554.232	Hydrophilic surface: 68.066

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.