MMsINC Database Search


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MMsINC code: MMs00896269

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C(=O)c1cc(n(CCCC(O)=O)c1C)-c1ccccc1)CC

InChI:

InChI=1/C18H21NO4/c1-3-23-18(22)15-12-16(14-8-5-4-6-9-14)19(13(15)2)11-7-10-17(20)21/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9575 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.21915	SlogP: 3.77142	Reactive groups: 0

Topological Properties
Globularity: 0.0578707	Sterimol/B1: 3.083	Sterimol/B2: 4.34114	Sterimol/B3: 5.03891
Sterimol/B4: 6.56539	Sterimol/L: 16.6321

Surface and Volume Properties
Accessible surface: 586.605	Positive charged surface: 362.955	Negative charged surface: 223.65	Volume: 312.25
Hydrophobic surface: 421.031	Hydrophilic surface: 165.574

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

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

MMs00896270
CHEMDIV-ZINC02944759