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MMsINC code: MMs01285435

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(=O)NC(CC(C)C)C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H21NO4/c1-12(2)10-15(18(21)22)19-17(20)11-23-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8035 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -5.04097	SlogP: 2.8341	Reactive groups: 0

Topological Properties
Globularity: 0.0831412	Sterimol/B1: 3.12342	Sterimol/B2: 3.54005	Sterimol/B3: 5.33623
Sterimol/B4: 6.3112	Sterimol/L: 16.7554

Surface and Volume Properties
Accessible surface: 587.108	Positive charged surface: 349.811	Negative charged surface: 226.794	Volume: 308.5
Hydrophobic surface: 420.309	Hydrophilic surface: 166.799

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01285436
ENAMINE-ZINC02679874