MMsINC Database Search


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MMsINC code: MMs00865598

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)CN1C(=O)C(CC1=O)Cc1ccc(cc1)C

InChI:

InChI=1/C21H23NO4/c1-14-4-6-15(7-5-14)10-17-12-20(23)22(21(17)24)13-16-8-9-18(25-2)19(11-16)26-3/h4-9,11,17H,10,12-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6347 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.00362	SlogP: 3.39639	Reactive groups: 0

Topological Properties
Globularity: 0.0819685	Sterimol/B1: 3.90557	Sterimol/B2: 3.90759	Sterimol/B3: 4.03552
Sterimol/B4: 8.03213	Sterimol/L: 16.4962

Surface and Volume Properties
Accessible surface: 618.467	Positive charged surface: 440.103	Negative charged surface: 178.365	Volume: 348.25
Hydrophobic surface: 542.263	Hydrophilic surface: 76.204

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.