MMsINC Database Search


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MMsINC code: MMs03378572

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

OC1c2c(C=CC1O)c(c1c(c3c(cc1)cccc3)c2C)CO

InChI:

InChI=1/C20H18O3/c1-11-18-13-5-3-2-4-12(13)6-7-14(18)16(10-21)15-8-9-17(22)20(23)19(11)15/h2-9,17,20-23H,10H2,1H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.823 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.58228	SlogP: 3.57672	Reactive groups: 0

Topological Properties
Globularity: 0.0683844	Sterimol/B1: 2.07211	Sterimol/B2: 2.90681	Sterimol/B3: 4.38478
Sterimol/B4: 8.39031	Sterimol/L: 14.2639

Surface and Volume Properties
Accessible surface: 510.575	Positive charged surface: 308.93	Negative charged surface: 183.642	Volume: 295
Hydrophobic surface: 355.47	Hydrophilic surface: 155.105

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.