MMsINC Database Search


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MMsINC code: MMs02544776

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

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

InChI:

InChI=1/C17H16O3/c1-12(2)20-17(19)16-9-7-15(8-10-16)14-5-3-13(11-18)4-6-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1017 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.85352	SlogP: 3.7313	Reactive groups: 1

Topological Properties
Globularity: 0.0210664	Sterimol/B1: 2.49581	Sterimol/B2: 2.73239	Sterimol/B3: 4.1397
Sterimol/B4: 5.37009	Sterimol/L: 17.8954

Surface and Volume Properties
Accessible surface: 532.392	Positive charged surface: 294.1	Negative charged surface: 224.758	Volume: 268.625
Hydrophobic surface: 397.263	Hydrophilic surface: 135.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.