MMsINC Database Search


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MMsINC code: MMs02292990

Type: Neutral
Formula: C₂₇H₂₄O₂

SMILES:

O(C)C1(c2c3c(cccc3ccc2)C1(O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C27H24O2/c1-18-10-14-21(15-11-18)26(28)23-8-4-6-20-7-5-9-24(25(20)23)27(26,29-3)22-16-12-19(2)13-17-22/h4-17,28H,1-3H3/t26-,27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.029 kcal/mol

Physical Properties
Molecular Weight: 380.487 g/mol	logS: -7.78246	SlogP: 6.21914	Reactive groups: 0

Topological Properties
Globularity: 0.245084	Sterimol/B1: 2.67077	Sterimol/B2: 4.51458	Sterimol/B3: 4.76658
Sterimol/B4: 9.41551	Sterimol/L: 15.4491

Surface and Volume Properties
Accessible surface: 629.478	Positive charged surface: 396.178	Negative charged surface: 229.152	Volume: 386.875
Hydrophobic surface: 608.903	Hydrophilic surface: 20.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.