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MMsINC code: MMs00541682

Type: Neutral
Formula: C₂₁H₃₁NO₄

SMILES:

O1CCC(CC1(CC)C)(CCNC(=O)CCC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H31NO4/c1-4-20(3)15-21(12-14-26-20,17-7-5-16(2)6-8-17)11-13-22-18(23)9-10-19(24)25/h5-8H,4,9-15H2,1-3H3,(H,22,23)(H,24,25)/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.339 kcal/mol

Physical Properties
Molecular Weight: 361.482 g/mol	logS: -3.32818	SlogP: 3.58302	Reactive groups: 0

Topological Properties
Globularity: 0.157895	Sterimol/B1: 2.12915	Sterimol/B2: 2.69662	Sterimol/B3: 5.21101
Sterimol/B4: 11.9953	Sterimol/L: 15.8857

Surface and Volume Properties
Accessible surface: 640.431	Positive charged surface: 438.213	Negative charged surface: 202.217	Volume: 363.75
Hydrophobic surface: 460.283	Hydrophilic surface: 180.148

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00541683
CHEMBLOCK-ZINC04028938