MMsINC Database Search


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MMsINC code: MMs01737857

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C(=O)C1(CCCCC1)C(=O)C(C(O)c1ncccc1)(C)C)C

InChI:

InChI=1/C18H25NO4/c1-17(2,14(20)13-9-5-8-12-19-13)15(21)18(16(22)23-3)10-6-4-7-11-18/h5,8-9,12,14,20H,4,6-7,10-11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.414 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -2.80474	SlogP: 2.9293	Reactive groups: 0

Topological Properties
Globularity: 0.146108	Sterimol/B1: 2.33589	Sterimol/B2: 4.29165	Sterimol/B3: 5.37673
Sterimol/B4: 6.72163	Sterimol/L: 13.7742

Surface and Volume Properties
Accessible surface: 522.564	Positive charged surface: 370.042	Negative charged surface: 152.522	Volume: 313.75
Hydrophobic surface: 432.648	Hydrophilic surface: 89.916

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