MMsINC Database Search


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MMsINC code: MMs03080127

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1c2c(ccc(OC)c2)C(O)=C(C(CC)c2ccccc2)C1=O

InChI:

InChI=1/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.027 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.36486	SlogP: 4.0771	Reactive groups: 0

Topological Properties
Globularity: 0.157385	Sterimol/B1: 2.13197	Sterimol/B2: 2.47578	Sterimol/B3: 5.57642
Sterimol/B4: 8.04354	Sterimol/L: 15.2355

Surface and Volume Properties
Accessible surface: 531.737	Positive charged surface: 334.356	Negative charged surface: 197.381	Volume: 296.625
Hydrophobic surface: 435.588	Hydrophilic surface: 96.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.