MMsINC Database Search


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MMsINC code: MMs03547123

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

OC1C=Cc2c(cc3c(cccc3)c2CO)C1O

InChI:

InChI=1/C15H14O3/c16-8-13-10-4-2-1-3-9(10)7-12-11(13)5-6-14(17)15(12)18/h1-7,14-18H,8H2/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9589 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.23048	SlogP: 2.1151	Reactive groups: 0

Topological Properties
Globularity: 0.0838492	Sterimol/B1: 3.06612	Sterimol/B2: 3.48716	Sterimol/B3: 3.54652
Sterimol/B4: 6.94079	Sterimol/L: 12.3062

Surface and Volume Properties
Accessible surface: 446.092	Positive charged surface: 273.625	Negative charged surface: 161.678	Volume: 230.75
Hydrophobic surface: 284.442	Hydrophilic surface: 161.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.