MMsINC Database Search


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MMsINC code: MMs00464869

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)C(=O)C

InChI:

InChI=1/C18H23NO4/c1-12(20)19-9-8-18(21)7-3-2-4-14(18)17(19)13-5-6-15-16(10-13)23-11-22-15/h5-6,10,14,17,21H,2-4,7-9,11H2,1H3/t14-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7714 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -2.88125	SlogP: 2.7254	Reactive groups: 0

Topological Properties
Globularity: 0.188699	Sterimol/B1: 2.35727	Sterimol/B2: 3.7841	Sterimol/B3: 4.10607
Sterimol/B4: 8.5401	Sterimol/L: 13.8955

Surface and Volume Properties
Accessible surface: 510.506	Positive charged surface: 362.085	Negative charged surface: 148.421	Volume: 300.375
Hydrophobic surface: 404.132	Hydrophilic surface: 106.374

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.