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MMsINC code: MMs03070816

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CC)c1CC(O)=O

InChI:

InChI=1/C25H23NO3/c1-2-17-8-13-23-21(14-17)22(15-24(27)28)25(26-23)19-9-11-20(12-10-19)29-16-18-6-4-3-5-7-18/h3-14,26H,2,15-16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7888 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -6.90825	SlogP: 5.86974	Reactive groups: 0

Topological Properties
Globularity: 0.0305653	Sterimol/B1: 3.15711	Sterimol/B2: 3.72922	Sterimol/B3: 4.8179
Sterimol/B4: 5.65659	Sterimol/L: 21.959

Surface and Volume Properties
Accessible surface: 700.66	Positive charged surface: 412.649	Negative charged surface: 283.639	Volume: 384.125
Hydrophobic surface: 559.012	Hydrophilic surface: 141.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03070817
PUBCHEM-ZINC03755284