MMsINC Database Search


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MMsINC code: MMs02486367

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

OC(=O)CC=1CCCc2c(cccc2)C=1CCCC(O)=O

InChI:

InChI=1/C17H20O4/c18-16(19)10-4-9-15-13(11-17(20)21)7-3-6-12-5-1-2-8-14(12)15/h1-2,5,8H,3-4,6-7,9-11H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0651 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -3.24401	SlogP: 3.50607	Reactive groups: 0

Topological Properties
Globularity: 0.113519	Sterimol/B1: 2.47917	Sterimol/B2: 2.98254	Sterimol/B3: 3.85224
Sterimol/B4: 9.95431	Sterimol/L: 13.5154

Surface and Volume Properties
Accessible surface: 511.222	Positive charged surface: 320.221	Negative charged surface: 191.001	Volume: 278.625
Hydrophobic surface: 333.546	Hydrophilic surface: 177.676

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02486368
NCID-ZINC05699749