MMsINC Database Search


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MMsINC code: MMs02371101

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O(C)c1ccc(cc1)C=1CCC(C(O)=O)C(C)C=1CC

InChI:

InChI=1/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4898 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -3.46529	SlogP: 3.9895	Reactive groups: 0

Topological Properties
Globularity: 0.118058	Sterimol/B1: 2.16784	Sterimol/B2: 2.3439	Sterimol/B3: 5.01465
Sterimol/B4: 6.45531	Sterimol/L: 16.1246

Surface and Volume Properties
Accessible surface: 503.284	Positive charged surface: 356.956	Negative charged surface: 146.328	Volume: 280.625
Hydrophobic surface: 373.108	Hydrophilic surface: 130.176

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02371102
NCID-ZINC01843256