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MMsINC code: MMs00059216

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O1c2c(C=CC1=O)ccc(OC)c2CC=C(C)C

InChI:

InChI=1/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8506 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.64034	SlogP: 3.13607	Reactive groups: 0

Topological Properties
Globularity: 0.128922	Sterimol/B1: 2.40943	Sterimol/B2: 4.7253	Sterimol/B3: 5.8335
Sterimol/B4: 6.3283	Sterimol/L: 11.5285

Surface and Volume Properties
Accessible surface: 472.76	Positive charged surface: 314.732	Negative charged surface: 158.029	Volume: 244.5
Hydrophobic surface: 408.997	Hydrophilic surface: 63.763

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.