MMsINC Database Search


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MMsINC code: MMs00516859

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1CCOc2cc(NC(=O)c3ccc(OC)cc3)c(cc12)C(=O)CCC

InChI:

InChI=1/C20H21NO5/c1-3-4-17(22)15-11-18-19(26-10-9-25-18)12-16(15)21-20(23)13-5-7-14(24-2)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.074 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.68411	SlogP: 3.7015	Reactive groups: 0

Topological Properties
Globularity: 0.030307	Sterimol/B1: 2.35403	Sterimol/B2: 2.66458	Sterimol/B3: 3.37736
Sterimol/B4: 11.2704	Sterimol/L: 18.0917

Surface and Volume Properties
Accessible surface: 621.036	Positive charged surface: 453.033	Negative charged surface: 168.003	Volume: 337
Hydrophobic surface: 518.464	Hydrophilic surface: 102.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.