MMsINC Database Search


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MMsINC code: MMs03547491

Type: Neutral
Formula: C₂₂H₁₆O₂

SMILES:

OC1C=Cc2c(c3c(cc4c5c(ccc4c3)cccc5)cc2)C1O

InChI:

InChI=1/C22H16O2/c23-20-10-9-14-6-8-16-11-18-15(12-19(16)21(14)22(20)24)7-5-13-3-1-2-4-17(13)18/h1-12,20,22-24H/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.609 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -7.21522	SlogP: 4.6628	Reactive groups: 0

Topological Properties
Globularity: 0.0198582	Sterimol/B1: 3.17427	Sterimol/B2: 3.36192	Sterimol/B3: 4.82519
Sterimol/B4: 4.91211	Sterimol/L: 16.3986

Surface and Volume Properties
Accessible surface: 533.62	Positive charged surface: 288.072	Negative charged surface: 212.335	Volume: 302.5
Hydrophobic surface: 446.499	Hydrophilic surface: 87.121

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.