MMsINC Database Search


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MMsINC code: MMs01987687

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

O1c2c(ccc(OC(=O)C)c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C19H24O4/c1-5-6-7-8-9-16-12(2)15-10-11-17(22-14(4)20)13(3)18(15)23-19(16)21/h10-11H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6379 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -6.20844	SlogP: 4.58322	Reactive groups: 0

Topological Properties
Globularity: 0.0388186	Sterimol/B1: 2.30364	Sterimol/B2: 3.97802	Sterimol/B3: 4.82653
Sterimol/B4: 4.95926	Sterimol/L: 20.0783

Surface and Volume Properties
Accessible surface: 602.155	Positive charged surface: 394.563	Negative charged surface: 207.592	Volume: 321.125
Hydrophobic surface: 495.62	Hydrophilic surface: 106.535

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.