MMsINC Database Search


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MMsINC code: MMs03727509

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(C)c1cc2c(cc(cc2)CCCCC(C(O)=O)C)cc1

InChI:

InChI=1/C18H22O3/c1-13(18(19)20)5-3-4-6-14-7-8-16-12-17(21-2)10-9-15(16)11-14/h7-13H,3-6H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5968 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -4.97336	SlogP: 4.28187	Reactive groups: 0

Topological Properties
Globularity: 0.046174	Sterimol/B1: 2.48722	Sterimol/B2: 2.68718	Sterimol/B3: 5.06113
Sterimol/B4: 5.82817	Sterimol/L: 19.5019

Surface and Volume Properties
Accessible surface: 575.464	Positive charged surface: 384.19	Negative charged surface: 180.917	Volume: 295.75
Hydrophobic surface: 454.001	Hydrophilic surface: 121.463

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

MMs03727510
PUBCHEM-ZINC06437110