MMsINC Database Search


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MMsINC code: MMs00912932

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

Oc1cc2c(n(CCC)c(C)c2C(OCc2ccccc2)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.669 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.19884	SlogP: 4.95512	Reactive groups: 0

Topological Properties
Globularity: 0.116698	Sterimol/B1: 2.28242	Sterimol/B2: 2.5869	Sterimol/B3: 5.90165
Sterimol/B4: 9.48295	Sterimol/L: 15.5359

Surface and Volume Properties
Accessible surface: 615.351	Positive charged surface: 357.088	Negative charged surface: 253.08	Volume: 324.75
Hydrophobic surface: 498.72	Hydrophilic surface: 116.631

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.