MMsINC Database Search


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MMsINC code: MMs00618204

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(ccc(OC(=O)c3ccccc3)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C19H16O4/c1-3-15-12(2)16-10-9-14(11-17(16)23-19(15)21)22-18(20)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5336 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.74763	SlogP: 4.0083	Reactive groups: 0

Topological Properties
Globularity: 0.04146	Sterimol/B1: 2.49329	Sterimol/B2: 2.97881	Sterimol/B3: 4.03549
Sterimol/B4: 5.48715	Sterimol/L: 18.1491

Surface and Volume Properties
Accessible surface: 549.674	Positive charged surface: 305.566	Negative charged surface: 244.107	Volume: 294.75
Hydrophobic surface: 443.64	Hydrophilic surface: 106.034

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.