MMsINC Database Search


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MMsINC code: MMs02411666

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O(C(=O)C)c1ccc(cc1)CCCC1=C(O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18O5/c1-13(22)26-15-11-9-14(10-12-15)5-4-8-18-19(23)16-6-2-3-7-17(16)20(24)21(18)25/h2-3,6-7,9-12,25H,4-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9793 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.22651	SlogP: 3.82587	Reactive groups: 1

Topological Properties
Globularity: 0.0644461	Sterimol/B1: 2.63779	Sterimol/B2: 3.53351	Sterimol/B3: 4.90133
Sterimol/B4: 6.12411	Sterimol/L: 19.4805

Surface and Volume Properties
Accessible surface: 618.977	Positive charged surface: 350.984	Negative charged surface: 267.993	Volume: 328.25
Hydrophobic surface: 473.856	Hydrophilic surface: 145.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.