MMsINC Database Search


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MMsINC code: MMs02301788

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1ccc(cc1)C(Cc1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C17H18O4/c1-20-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(21-2)10-6-13/h3-10,16H,11H2,1-2H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6085 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.22044	SlogP: 3.11467	Reactive groups: 0

Topological Properties
Globularity: 0.140498	Sterimol/B1: 3.34755	Sterimol/B2: 3.6055	Sterimol/B3: 4.17222
Sterimol/B4: 8.17309	Sterimol/L: 12.9602

Surface and Volume Properties
Accessible surface: 523.724	Positive charged surface: 366.218	Negative charged surface: 157.506	Volume: 279.25
Hydrophobic surface: 415.245	Hydrophilic surface: 108.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02301789
NCID-ZINC01665652