MMsINC Database Search


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MMsINC code: MMs02287833

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1ccc(O)cc1CNc1ccc(cc1)C(OCc1ccccc1)=O

InChI:

InChI=1/C21H19NO4/c23-19-10-11-20(24)17(12-19)13-22-18-8-6-16(7-9-18)21(25)26-14-15-4-2-1-3-5-15/h1-12,22-24H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3964 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.37497	SlogP: 4.5997	Reactive groups: 0

Topological Properties
Globularity: 0.055736	Sterimol/B1: 2.37458	Sterimol/B2: 4.12061	Sterimol/B3: 4.16203
Sterimol/B4: 7.36956	Sterimol/L: 19.6247

Surface and Volume Properties
Accessible surface: 644.827	Positive charged surface: 378.039	Negative charged surface: 266.788	Volume: 335.25
Hydrophobic surface: 492.479	Hydrophilic surface: 152.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.