MMsINC Database Search


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MMsINC code: MMs03581710

Type: Neutral
Formula: C₁₈H₂₄O₄

SMILES:

O1C(CCCC\C=C/Cc2c(C1=O)c(OC)cc(OC)c2)C

InChI:

InChI=1/C18H24O4/c1-13-9-7-5-4-6-8-10-14-11-15(20-2)12-16(21-3)17(14)18(19)22-13/h6,8,11-13H,4-5,7,9-10H2,1-3H3/b8-6-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.763 kcal/mol

Physical Properties
Molecular Weight: 304.386 g/mol	logS: -4.31185	SlogP: 3.92177	Reactive groups: 0

Topological Properties
Globularity: 0.0610602	Sterimol/B1: 2.13392	Sterimol/B2: 3.01679	Sterimol/B3: 3.24467
Sterimol/B4: 8.58975	Sterimol/L: 14.3983

Surface and Volume Properties
Accessible surface: 530.29	Positive charged surface: 430.492	Negative charged surface: 99.7975	Volume: 304.25
Hydrophobic surface: 465.316	Hydrophilic surface: 64.974

Pharmacophoric Properties
Hydrogen bond donors: 0	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.