MMsINC Database Search


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MMsINC code: MMs00759612

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

o1c2c(cc(OC)cc2)c(C(=O)c2ccc(cc2)C)c1C

InChI:

InChI=1/C18H16O3/c1-11-4-6-13(7-5-11)18(19)17-12(2)21-16-9-8-14(20-3)10-15(16)17/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7483 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.74071	SlogP: 4.28924	Reactive groups: 0

Topological Properties
Globularity: 0.104068	Sterimol/B1: 2.67753	Sterimol/B2: 2.9405	Sterimol/B3: 5.3183
Sterimol/B4: 7.9878	Sterimol/L: 15.0308

Surface and Volume Properties
Accessible surface: 533.762	Positive charged surface: 316.66	Negative charged surface: 213.53	Volume: 278.125
Hydrophobic surface: 482.109	Hydrophilic surface: 51.653

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.