MMsINC Database Search


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MMsINC code: MMs01573160

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

o1c2c(ccc3c2cccc3)c(C)c1C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C21H21NO4/c1-13-16-11-10-14-6-2-5-9-17(14)20(16)26-19(13)21(24)25-12-18(23)22-15-7-3-4-8-15/h2,5-6,9-11,15H,3-4,7-8,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7965 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -6.5317	SlogP: 4.11002	Reactive groups: 0

Topological Properties
Globularity: 0.0207996	Sterimol/B1: 1.969	Sterimol/B2: 3.36467	Sterimol/B3: 3.64882
Sterimol/B4: 9.54926	Sterimol/L: 19.1799

Surface and Volume Properties
Accessible surface: 641.403	Positive charged surface: 407.928	Negative charged surface: 216.946	Volume: 338.625
Hydrophobic surface: 554.675	Hydrophilic surface: 86.728

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.