MMsINC Database Search


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MMsINC code: MMs03524666

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

OC1c2c3c4c(cccc4ccc3c3c(c2)c(ccc3)C)C1O

InChI:

InChI=1/C21H16O2/c1-11-4-2-6-13-14-9-8-12-5-3-7-15-18(12)19(14)17(10-16(11)13)21(23)20(15)22/h2-10,20-23H,1H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.326 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -7.18332	SlogP: 4.72602	Reactive groups: 0

Topological Properties
Globularity: 0.0465248	Sterimol/B1: 2.83279	Sterimol/B2: 3.54733	Sterimol/B3: 3.64536
Sterimol/B4: 7.11175	Sterimol/L: 14.2762

Surface and Volume Properties
Accessible surface: 503.959	Positive charged surface: 271.258	Negative charged surface: 203.654	Volume: 289.25
Hydrophobic surface: 415.593	Hydrophilic surface: 88.366

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: 0

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Ions/Tautomers related molecules: no related molecules available.