MMsINC Database Search


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MMsINC code: MMs03524316

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

OC1C=Cc2c(ccc3c4c5c(CC4O)c(ccc5cc23)C)C1O

InChI:

InChI=1/C21H18O3/c1-10-2-3-11-8-16-12-6-7-17(22)21(24)14(12)5-4-13(16)20-18(23)9-15(10)19(11)20/h2-8,17-18,21-24H,9H2,1H3/t17-,18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.975 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -5.76615	SlogP: 3.50299	Reactive groups: 0

Topological Properties
Globularity: 0.0389201	Sterimol/B1: 3.47833	Sterimol/B2: 3.57379	Sterimol/B3: 4.12081
Sterimol/B4: 6.05903	Sterimol/L: 15.1287

Surface and Volume Properties
Accessible surface: 539.629	Positive charged surface: 326.305	Negative charged surface: 191.23	Volume: 303.75
Hydrophobic surface: 392.927	Hydrophilic surface: 146.702

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

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.