MMsINC Database Search


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MMsINC code: MMs00873015

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1cc(ccc1)C)cccc2

InChI:

InChI=1/C23H21NO3/c1-4-27-23(26)21-15(3)24(16-9-7-8-14(2)12-16)22-18-11-6-5-10-17(18)20(25)13-19(21)22/h5-13,25H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.105 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.40483	SlogP: 5.28284	Reactive groups: 0

Topological Properties
Globularity: 0.0977057	Sterimol/B1: 3.09623	Sterimol/B2: 4.29137	Sterimol/B3: 4.81701
Sterimol/B4: 8.11287	Sterimol/L: 15.3246

Surface and Volume Properties
Accessible surface: 625.584	Positive charged surface: 366.069	Negative charged surface: 244.338	Volume: 354.625
Hydrophobic surface: 522.381	Hydrophilic surface: 103.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.