MMsINC Database Search


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MMsINC code: MMs00603615

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)CN1C(=O)C(CC1=O)Cc1ccccc1

InChI:

InChI=1/C20H21NO4/c1-24-17-9-8-15(11-18(17)25-2)13-21-19(22)12-16(20(21)23)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3198 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -3.5297	SlogP: 3.08797	Reactive groups: 0

Topological Properties
Globularity: 0.0951206	Sterimol/B1: 2.06702	Sterimol/B2: 2.74128	Sterimol/B3: 5.03092
Sterimol/B4: 9.09541	Sterimol/L: 15.6533

Surface and Volume Properties
Accessible surface: 586.687	Positive charged surface: 415.396	Negative charged surface: 171.291	Volume: 330.25
Hydrophobic surface: 510.424	Hydrophilic surface: 76.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.