MMsINC Database Search


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MMsINC code: MMs02091412

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(cc(cc2)C)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.729 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.40319	SlogP: 3.85332	Reactive groups: 0

Topological Properties
Globularity: 0.0416757	Sterimol/B1: 2.42119	Sterimol/B2: 3.10514	Sterimol/B3: 3.33058
Sterimol/B4: 6.19546	Sterimol/L: 16.6477

Surface and Volume Properties
Accessible surface: 516.751	Positive charged surface: 317.314	Negative charged surface: 199.437	Volume: 275.75
Hydrophobic surface: 451.163	Hydrophilic surface: 65.588

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.