MMsINC Database Search


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MMsINC code: MMs01376808

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C21H23NO4/c1-3-8-14(2)22-19(23)13-25-21(24)20-15-9-4-6-11-17(15)26-18-12-7-5-10-16(18)20/h4-7,9-12,14,20H,3,8,13H2,1-2H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1482 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.56347	SlogP: 3.7722	Reactive groups: 0

Topological Properties
Globularity: 0.101532	Sterimol/B1: 2.36191	Sterimol/B2: 5.64218	Sterimol/B3: 6.14149
Sterimol/B4: 6.66498	Sterimol/L: 17.4532

Surface and Volume Properties
Accessible surface: 649.081	Positive charged surface: 415.865	Negative charged surface: 233.216	Volume: 347.375
Hydrophobic surface: 544.187	Hydrophilic surface: 104.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.