MMsINC Database Search


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MMsINC code: MMs02865755

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4307 kcal/mol

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

Topological Properties
Globularity: 0.125876	Sterimol/B1: 3.56925	Sterimol/B2: 3.67755	Sterimol/B3: 3.80053
Sterimol/B4: 7.82319	Sterimol/L: 14.1374

Surface and Volume Properties
Accessible surface: 520.789	Positive charged surface: 368.564	Negative charged surface: 152.225	Volume: 282.375
Hydrophobic surface: 413.333	Hydrophilic surface: 107.456

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

MMs02865756
PUBCHEM-ZINC02048332