MMsINC Database Search


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MMsINC code: MMs00125980

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(ccc(OC(C)C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C18H16O3/c1-12(2)20-14-8-9-15-16(13-6-4-3-5-7-13)11-18(19)21-17(15)10-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2961 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.25329	SlogP: 3.64179	Reactive groups: 0

Topological Properties
Globularity: 0.0691771	Sterimol/B1: 2.55849	Sterimol/B2: 4.25827	Sterimol/B3: 4.28499
Sterimol/B4: 6.75714	Sterimol/L: 14.3207

Surface and Volume Properties
Accessible surface: 527.675	Positive charged surface: 307.691	Negative charged surface: 219.983	Volume: 274.5
Hydrophobic surface: 416.194	Hydrophilic surface: 111.481

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.