MMsINC Database Search


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MMsINC code: MMs01974111

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1c1cc(OCC)c(O)cc1

InChI:

InChI=1/C18H16O4/c1-3-21-18-9-12(5-6-14(18)19)17-10-15(20)13-8-11(2)4-7-16(13)22-17/h4-10,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2798 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.03805	SlogP: 3.71552	Reactive groups: 1

Topological Properties
Globularity: 0.0093221	Sterimol/B1: 2.38181	Sterimol/B2: 2.45849	Sterimol/B3: 2.59119
Sterimol/B4: 8.34591	Sterimol/L: 15.4288

Surface and Volume Properties
Accessible surface: 550.248	Positive charged surface: 333.278	Negative charged surface: 216.97	Volume: 281.75
Hydrophobic surface: 428.548	Hydrophilic surface: 121.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.