MMsINC Database Search


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MMsINC code: MMs02158028

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O=C1c2c(-c3c1cccc3)c(ccc2)C(OCCCC)=O

InChI:

InChI=1/C18H16O3/c1-2-3-11-21-18(20)15-10-6-9-14-16(15)12-7-4-5-8-13(12)17(14)19/h4-10H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6759 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.6645	SlogP: 3.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0288132	Sterimol/B1: 2.55757	Sterimol/B2: 3.90185	Sterimol/B3: 5.14211
Sterimol/B4: 6.4312	Sterimol/L: 15.7934

Surface and Volume Properties
Accessible surface: 533.517	Positive charged surface: 318.016	Negative charged surface: 203.304	Volume: 277.625
Hydrophobic surface: 440.782	Hydrophilic surface: 92.735

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.