MMsINC Database Search


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MMsINC code: MMs02701879

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(OC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H21NO3/c1-14-8-9-16(12-15(14)2)24-11-10-21-13-18(20(22)23-3)17-6-4-5-7-19(17)21/h4-9,12-13H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5535 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.74308	SlogP: 4.39014	Reactive groups: 0

Topological Properties
Globularity: 0.0781186	Sterimol/B1: 2.46993	Sterimol/B2: 5.36175	Sterimol/B3: 5.71607
Sterimol/B4: 6.72646	Sterimol/L: 17.2967

Surface and Volume Properties
Accessible surface: 621.218	Positive charged surface: 394.599	Negative charged surface: 220.643	Volume: 325.375
Hydrophobic surface: 562.592	Hydrophilic surface: 58.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.