MMsINC Database Search


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MMsINC code: MMs02544755

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(=O)c1cc(ccc1)-c1ccc(cc1)C(O)=O)C(C)C

InChI:

InChI=1/C17H16O4/c1-11(2)21-17(20)15-5-3-4-14(10-15)12-6-8-13(9-7-12)16(18)19/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.89 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.81681	SlogP: 3.617	Reactive groups: 0

Topological Properties
Globularity: 0.0217459	Sterimol/B1: 2.0596	Sterimol/B2: 2.84083	Sterimol/B3: 4.58929
Sterimol/B4: 6.66351	Sterimol/L: 17.4062

Surface and Volume Properties
Accessible surface: 539.548	Positive charged surface: 290.079	Negative charged surface: 239.112	Volume: 275
Hydrophobic surface: 368.105	Hydrophilic surface: 171.443

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

MMs02544756
OAKWOOD-ZINC02528966