MMsINC Database Search


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MMsINC code: MMs02517182

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(O)c2C34CC(=O)CCC3C(N(CC4)C=O)Cc2c1

InChI:

InChI=1/C18H21NO4/c1-23-13-6-11-7-15-14-3-2-12(21)9-18(14,4-5-19(15)10-20)17(11)16(22)8-13/h6,8,10,14-15,22H,2-5,7,9H2,1H3/t14-,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.487 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -1.87693	SlogP: 1.79457	Reactive groups: 0

Topological Properties
Globularity: 0.321263	Sterimol/B1: 3.7662	Sterimol/B2: 4.49341	Sterimol/B3: 4.68097
Sterimol/B4: 6.15782	Sterimol/L: 12.8739

Surface and Volume Properties
Accessible surface: 497.791	Positive charged surface: 361.087	Negative charged surface: 136.704	Volume: 291.875
Hydrophobic surface: 363.556	Hydrophilic surface: 134.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.