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MMsINC code: MMs03265311

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

OC1=C(CC=C(C)C)C(=O)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C17H16O3/c1-11(2)8-9-13-16(19)14(10-15(18)17(13)20)12-6-4-3-5-7-12/h3-8,10,20H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3659 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.54073	SlogP: 3.3902	Reactive groups: 1

Topological Properties
Globularity: 0.103639	Sterimol/B1: 2.28509	Sterimol/B2: 2.70184	Sterimol/B3: 4.87469
Sterimol/B4: 7.66838	Sterimol/L: 13.9514

Surface and Volume Properties
Accessible surface: 509.138	Positive charged surface: 299.819	Negative charged surface: 209.32	Volume: 270.125
Hydrophobic surface: 398.999	Hydrophilic surface: 110.139

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

MMs03265312
PUBCHEM-ZINC05423681