MMsINC Database Search


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MMsINC code: MMs03379698

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

OC1C(=C2CCc3c2c(cc2c3ccc3c2cccc3)C1O)C

InChI:

InChI=1/C21H18O2/c1-11-13-8-9-16-15-7-6-12-4-2-3-5-14(12)17(15)10-18(19(13)16)21(23)20(11)22/h2-7,10,20-23H,8-9H2,1H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.408 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.05657	SlogP: 4.21607	Reactive groups: 0

Topological Properties
Globularity: 0.0303778	Sterimol/B1: 2.9435	Sterimol/B2: 3.51391	Sterimol/B3: 4.65872
Sterimol/B4: 5.42589	Sterimol/L: 15.3068

Surface and Volume Properties
Accessible surface: 517.744	Positive charged surface: 314.395	Negative charged surface: 182.274	Volume: 298.125
Hydrophobic surface: 434.779	Hydrophilic surface: 82.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.