MMsINC Database Search


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MMsINC code: MMs01192552

Type: Tautomer
Formula: C₂₁H₂₁NO₃

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CCCc1ccccc1)C(O)=O

InChI:

InChI=1/C21H21NO3/c1-2-14-25-20-12-6-11-18-17(20)15-19(21(23)24)22(18)13-7-10-16-8-4-3-5-9-16/h2-6,8-9,11-12,15H,1,7,10,13-14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3055 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.26886	SlogP: 4.80347	Reactive groups: 0

Topological Properties
Globularity: 0.0910624	Sterimol/B1: 2.10853	Sterimol/B2: 4.23599	Sterimol/B3: 5.82209
Sterimol/B4: 6.61428	Sterimol/L: 18.0972

Surface and Volume Properties
Accessible surface: 629.108	Positive charged surface: 361.48	Negative charged surface: 262.987	Volume: 339.375
Hydrophobic surface: 476.166	Hydrophilic surface: 152.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01192551
COMGENEX-ZINC06713847