MMsINC Database Search


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MMsINC code: MMs02356429

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

OC(CCC)(C(O)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H18O3/c1-2-12-17(20,16(18)19)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,20H,2,12H2,1H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0243 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.62232	SlogP: 3.7374	Reactive groups: 0

Topological Properties
Globularity: 0.0645255	Sterimol/B1: 2.49511	Sterimol/B2: 2.61495	Sterimol/B3: 5.42181
Sterimol/B4: 5.56658	Sterimol/L: 16.5033

Surface and Volume Properties
Accessible surface: 518.945	Positive charged surface: 284.448	Negative charged surface: 221.522	Volume: 270.75
Hydrophobic surface: 388.249	Hydrophilic surface: 130.696

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02356430
NCID-ZINC01734020