MMsINC Database Search


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MMsINC code: MMs03042673

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN

InChI:

InChI=1/C21H24N2O4/c1-26-18-9-7-13(12-19(18)27-2)20-15(5-3-4-10-22)16-11-14(21(24)25)6-8-17(16)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1583 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.27005	SlogP: 3.83167	Reactive groups: 0

Topological Properties
Globularity: 0.138852	Sterimol/B1: 2.42697	Sterimol/B2: 5.4711	Sterimol/B3: 6.35905
Sterimol/B4: 7.68103	Sterimol/L: 17.9287

Surface and Volume Properties
Accessible surface: 662.309	Positive charged surface: 485.531	Negative charged surface: 172.208	Volume: 358.375
Hydrophobic surface: 461.585	Hydrophilic surface: 200.724

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.