MMsINC Database Search


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MMsINC code: MMs02209857

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

o1c2c(ccc(c2)C)c(C)c1\C=C\C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C20H18O3/c1-12-5-7-17(21)16(10-12)18(22)8-9-19-14(3)15-6-4-13(2)11-20(15)23-19/h4-11,21H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1076 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -6.30812	SlogP: 4.95976	Reactive groups: 1

Topological Properties
Globularity: 0.00708376	Sterimol/B1: 1.969	Sterimol/B2: 2.50742	Sterimol/B3: 2.57949
Sterimol/B4: 8.34002	Sterimol/L: 16.7787

Surface and Volume Properties
Accessible surface: 584.088	Positive charged surface: 334.047	Negative charged surface: 244.229	Volume: 306.75
Hydrophobic surface: 507.045	Hydrophilic surface: 77.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.