MMsINC Database Search


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MMsINC code: MMs02792403

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(CC)c1ccc(cc1)-c1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C17H18O3/c1-2-20-16-9-7-14(8-10-16)15-5-3-4-13(12-15)6-11-17(18)19/h3-5,7-10,12H,2,6,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2802 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.10164	SlogP: 3.76947	Reactive groups: 0

Topological Properties
Globularity: 0.023849	Sterimol/B1: 2.93882	Sterimol/B2: 2.94987	Sterimol/B3: 3.50841
Sterimol/B4: 6.79342	Sterimol/L: 16.5795

Surface and Volume Properties
Accessible surface: 537.15	Positive charged surface: 314.641	Negative charged surface: 211.144	Volume: 272.875
Hydrophobic surface: 408.851	Hydrophilic surface: 128.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02792404
PUBCHEM-ZINC01259510