MMsINC Database Search


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MMsINC code: MMs01468560

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H23NO5/c1-14(2)26-18-10-6-16(7-11-18)20(23)25-13-19(22)21-12-15-4-8-17(24-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.026 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.46226	SlogP: 3.222	Reactive groups: 0

Topological Properties
Globularity: 0.0253186	Sterimol/B1: 3.22186	Sterimol/B2: 3.31335	Sterimol/B3: 4.07884
Sterimol/B4: 5.80682	Sterimol/L: 23.404

Surface and Volume Properties
Accessible surface: 680.814	Positive charged surface: 456.588	Negative charged surface: 224.227	Volume: 348.75
Hydrophobic surface: 530.385	Hydrophilic surface: 150.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.