MMsINC Database Search


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MMsINC code: MMs00190513

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(ccc(OC(C(=O)NCCc3ccccc3)C)c2)C(=CC1=O)C

InChI:

InChI=1/C21H21NO4/c1-14-12-20(23)26-19-13-17(8-9-18(14)19)25-15(2)21(24)22-11-10-16-6-4-3-5-7-16/h3-9,12-13,15H,10-11H2,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1752 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.48093	SlogP: 3.13507	Reactive groups: 0

Topological Properties
Globularity: 0.0455777	Sterimol/B1: 3.2497	Sterimol/B2: 3.66889	Sterimol/B3: 4.96368
Sterimol/B4: 6.28945	Sterimol/L: 20.8826

Surface and Volume Properties
Accessible surface: 646.84	Positive charged surface: 372.863	Negative charged surface: 273.977	Volume: 340.5
Hydrophobic surface: 511.484	Hydrophilic surface: 135.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.