MMsINC Database Search


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MMsINC code: MMs02298489

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O(CCC/1(CCCC\C\1=C\C(O)=O)c1ccccc1)C

InChI:

InChI=1/C17H22O3/c1-20-12-11-17(14-7-3-2-4-8-14)10-6-5-9-15(17)13-16(18)19/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,19)/b15-13-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6503.94 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -3.91456	SlogP: 3.5459	Reactive groups: 0

Topological Properties
Globularity: 0.393697	Sterimol/B1: 2.4614	Sterimol/B2: 3.52876	Sterimol/B3: 4.81138
Sterimol/B4: 8.91942	Sterimol/L: 11.8536

Surface and Volume Properties
Accessible surface: 480.797	Positive charged surface: 359.863	Negative charged surface: 120.935	Volume: 272.875
Hydrophobic surface: 409.814	Hydrophilic surface: 70.983

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

MMs02298490
NCID-ZINC01661357