MMsINC Database Search


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MMsINC code: MMs01270001

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccc(-n2c(C)c(cc2C)C(=O)COC(=O)C2CC2C)cc1

InChI:

InChI=1/C20H23NO4/c1-12-9-17(12)20(23)25-11-19(22)18-10-13(2)21(14(18)3)15-5-7-16(24-4)8-6-15/h5-8,10,12,17H,9,11H2,1-4H3/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.904 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.76029	SlogP: 3.48464	Reactive groups: 0

Topological Properties
Globularity: 0.0288179	Sterimol/B1: 2.09993	Sterimol/B2: 3.09163	Sterimol/B3: 4.05664
Sterimol/B4: 6.91778	Sterimol/L: 21.8107

Surface and Volume Properties
Accessible surface: 645.283	Positive charged surface: 421.999	Negative charged surface: 223.285	Volume: 343.125
Hydrophobic surface: 539.244	Hydrophilic surface: 106.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.