MMsINC Database Search


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MMsINC code: MMs02863407

Type: Ionized
Formula: C₁₇H₁₇O₄-

SMILES:

O(C)c1cc(ccc1OC)C(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H18O4/c1-20-15-9-8-13(11-16(15)21-2)14(17(18)19)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9301 kcal/mol

Physical Properties
Molecular Weight: 285.319 g/mol	logS: -3.48089	SlogP: 1.77997	Reactive groups: 0

Topological Properties
Globularity: 0.0745841	Sterimol/B1: 2.48367	Sterimol/B2: 2.51797	Sterimol/B3: 5.5381
Sterimol/B4: 6.98248	Sterimol/L: 16.3058

Surface and Volume Properties
Accessible surface: 538.823	Positive charged surface: 350.233	Negative charged surface: 188.59	Volume: 281.375
Hydrophobic surface: 456.123	Hydrophilic surface: 82.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02863406
PUBCHEM-ZINC02042153