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MMsINC code: MMs02617048

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(CCc1ccccc1)C(O)=O

InChI:

InChI=1/C18H25NO4/c1-17(2,3)23-16(22)19-13-7-11-18(19,15(20)21)12-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0232 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.29493	SlogP: 3.47347	Reactive groups: 0

Topological Properties
Globularity: 0.16685	Sterimol/B1: 2.98892	Sterimol/B2: 3.92829	Sterimol/B3: 4.49543
Sterimol/B4: 8.0599	Sterimol/L: 14.2376

Surface and Volume Properties
Accessible surface: 563.032	Positive charged surface: 365.767	Negative charged surface: 197.265	Volume: 319.625
Hydrophobic surface: 437.625	Hydrophilic surface: 125.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02617049
PEPTECH-ZINC04241024