MMsINC Database Search


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MMsINC code: MMs01584163

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C21H23NO4/c23-19-8-4-7-18(14-19)21(25)26-15-20(24)22-11-9-17(10-12-22)13-16-5-2-1-3-6-16/h1-8,14,17,23H,9-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9018 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.24277	SlogP: 3.03027	Reactive groups: 0

Topological Properties
Globularity: 0.026902	Sterimol/B1: 2.74967	Sterimol/B2: 3.11015	Sterimol/B3: 3.83814
Sterimol/B4: 7.19804	Sterimol/L: 20.017

Surface and Volume Properties
Accessible surface: 643.542	Positive charged surface: 406.223	Negative charged surface: 237.319	Volume: 346.625
Hydrophobic surface: 518.791	Hydrophilic surface: 124.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.