MMsINC Database Search


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MMsINC code: MMs00354258

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O=C1N(C(=O)C2C1C1CC2CC1)c1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C20H23NO4/c1-2-3-9-25-20(24)14-5-4-6-15(11-14)21-18(22)16-12-7-8-13(10-12)17(16)19(21)23/h4-6,11-13,16-17H,2-3,7-10H2,1H3/t12-,13+,16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.003 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.95202	SlogP: 3.179	Reactive groups: 0

Topological Properties
Globularity: 0.0338566	Sterimol/B1: 3.40023	Sterimol/B2: 4.22832	Sterimol/B3: 4.28309
Sterimol/B4: 4.83274	Sterimol/L: 19.7885

Surface and Volume Properties
Accessible surface: 605.802	Positive charged surface: 403.135	Negative charged surface: 202.666	Volume: 327.375
Hydrophobic surface: 482.077	Hydrophilic surface: 123.725

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

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.